Time stamp: Thu Mar 11 08:55:57 2021 Indium arsenide (InAs)

1574 Indium arsenide (InAs)

(Previous)    tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
(Back)          Elements: In 1 As 1 (Z = 32)     (Periodic Table)
(Next)          Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
Related binary compounds: Aluminum phosphide (AlP), Aluminum arsenide (AlAs), Aluminum antimonide (AlSb), Zinc sulfide (ZnS), Gallium arsenide (GaAs), Germanium telluride (GeTe) (cubic), Cadmium telluride (CdTe) Indium arsenide (InAs), Tin selenide (SnSe), Mercury telluride (HgTe), Lead selenide (PbSe), Lead telluride (PbTe)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.06   6.06   6.06  90.00  90.00  90.00     27.79  5.670          -14.2 calc'd using PM7
                                       PM7:     6.06   6.06   6.07  90.01  89.96  90.00     27.86  5.655          -14.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.97   5.97   5.97  90.00  90.00  90.00     26.55  5.934          -20.9 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 22:06:10 Feb 23 2021 @ 22:38:31 ARC file Feb 28 2021 @ 19:16:46
  X-Ray data set:
 GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 1SCF
 Indium arsenide (InAs)
  H=-14.0 hr=crc05
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.62300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 In     7.86900000 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0     3     2     1
 In     5.02266261 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0     5     4     3
 In     7.86900000 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0     7     6     5
 In     8.95925062 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0     9     8     7
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    11    10     9
 In     5.02266261 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    13    12    11
 In     7.86900000 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    15    14    13
 In     9.93051773 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.62300000 +0  116.1182670 +0  180.0000000 +0    17    16    15
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    19    18    17
 In     8.95925062 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    21    20    19
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    23    22    21
 In     5.02266261 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    25    24    23
 In     7.86900000 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    27    26    25
 In     8.95925062 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    29    28    27
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    31    30    29
 In     9.93051773 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.62300000 +0  116.1182670 +0  180.0000000 +0    33    32    31
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    35    34    33
 In     5.02266261 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    37    36    35
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    39    38    37
 In     8.95925062 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.62300000 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    43    42    41
 In     5.02266261 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    45    44    43
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    47    46    25
 In     9.93051773 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.62300000 +0  116.1182670 +0   65.4161090 +0    49    48    27
 In     7.86900000 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    51    50    49
 In     8.95925062 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    53    52    51
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    55    54    53
 In     5.02266261 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.62300000 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    59    58    37
 In     8.95925062 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    61    60    59
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.28334106 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.28334106 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.28334106 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Indium arsenide (InAs)
  H=-14.0 hr=crc05
 In     0.01597678 +1   -0.0158066 +1    0.0200224 +1
 As     2.64133242 +1   -0.0193497 +1    0.0266535 +1
 In    -3.47847173 +1    4.9378419 +1    0.0202449 +1
 As    -0.85333655 +1    4.9340319 +1    0.0278242 +1
 In    -3.48711640 +1    1.2228361 +1    2.1569228 +1
 As    -0.86152134 +1    1.2185818 +1    2.1641100 +1
 In    -6.98223150 +1    6.1762186 +1    2.1583968 +1
 As    -4.35660161 +1    6.1711082 +1    2.1646870 +1
 In    -3.49653715 +1   -2.4923144 +1    4.2944622 +1
 As    -0.87147690 +1   -2.4965105 +1    4.3011047 +1
 In    -6.99095864 +1    2.4604319 +1    4.2940344 +1
 As    -4.36579768 +1    2.4565255 +1    4.3022645 +1
 In    -7.00007475 +1   -1.2549366 +1    6.4310638 +1
 As    -4.37432859 +1   -1.2581941 +1    6.4384384 +1
 In   -10.49449027 +1    3.6986796 +1    6.4315945 +1
 As    -7.86838109 +1    3.6948006 +1    6.4380726 +1
 In    -3.48041740 +1    1.2317415 +1   -2.1307730 +1
 As    -0.85472106 +1    1.2262971 +1   -2.1226914 +1
 In    -6.97529947 +1    6.1853233 +1   -2.1297830 +1
 As    -4.34953755 +1    6.1793267 +1   -2.1226258 +1
 In    -3.48955816 +1   -2.4829434 +1    0.0057726 +1
 As    -0.86384503 +1   -2.4888418 +1    0.0127827 +1
 In    -6.98430774 +1    2.4708294 +1    0.0054103 +1
 As    -4.35834247 +1    2.4652940 +1    0.0139649 +1
 In    -6.99287710 +1   -1.2454486 +1    2.1434005 +1
 As    -4.36690831 +1   -1.2506450 +1    2.1518063 +1
 In   -10.48763496 +1    3.7083921 +1    2.1443727 +1
 As    -7.86202130 +1    3.7022848 +1    2.1517920 +1
 In    -7.00275960 +1   -4.9602272 +1    4.2793313 +1
 As    -4.37698209 +1   -4.9650498 +1    4.2863604 +1
 In   -10.49686384 +1   -0.0074090 +1    4.2799026 +1
 As    -7.87098085 +1   -0.0118819 +1    4.2881541 +1
 In    -3.48320896 +1   -2.4739590 +1   -4.2828858 +1
 As    -0.85809140 +1   -2.4793564 +1   -4.2756141 +1
 In    -6.97770397 +1    2.4787484 +1   -4.2829860 +1
 As    -4.35234186 +1    2.4738871 +1   -4.2745154 +1
 In    -6.98660184 +1   -1.2360384 +1   -2.1465841 +1
 As    -4.36060780 +1   -1.2415045 +1   -2.1381131 +1
 In   -10.48097230 +1    3.7178862 +1   -2.1452475 +1
 As    -7.85540088 +1    3.7116285 +1   -2.1388451 +1
 In    -6.99553076 +1   -4.9510092 +1   -0.0089929 +1
 As    -4.37032701 +1   -4.9568793 +1   -0.0017813 +1
 In   -10.49082002 +1    0.0022960 +1   -0.0085720 +1
 As    -7.86517785 +1   -0.0031040 +1   -0.0004357 +1
 In   -10.49939875 +1   -3.7132255 +1    2.1277502 +1
 As    -7.87370280 +1   -3.7185980 +1    2.1354009 +1
 In   -13.99330883 +1    1.2400926 +1    2.1296370 +1
 As   -11.36764517 +1    1.2347726 +1    2.1363191 +1
 In    -6.97967132 +1   -1.2284669 +1   -6.4339309 +1
 As    -4.35383272 +1   -1.2318430 +1   -6.4255431 +1
 In   -10.47423173 +1    3.7248269 +1   -6.4323801 +1
 As    -7.84805472 +1    3.7209098 +1   -6.4257882 +1
 In    -6.98894553 +1   -4.9427594 +1   -4.2973404 +1
 As    -4.36339715 +1   -4.9467988 +1   -4.2904991 +1
 In   -10.48347572 +1    0.0098204 +1   -4.2967868 +1
 As    -7.85789268 +1    0.0064957 +1   -4.2896075 +1
 In   -10.49190971 +1   -3.7054267 +1   -2.1593372 +1
 As    -7.86643322 +1   -3.7096287 +1   -2.1515594 +1
 In   -13.98596238 +1    1.2483741 +1   -2.1584100 +1
 As   -11.36051327 +1    1.2439434 +1   -2.1514922 +1
 In   -10.50100623 +1   -7.4200239 +1   -0.0228858 +1
 As    -7.87492154 +1   -7.4242059 +1   -0.0161970 +1
 In   -13.99576578 +1   -2.4674235 +1   -0.0231509 +1
 As   -11.37001717 +1   -2.4703712 +1   -0.0153925 +1
 Tv    -6.98601606 +1    9.9078719 +1    0.0024205 +1 
 Tv    -7.02409887 +1   -4.9544274 +1    8.5472171 +1 
 Tv    -6.99562854 +1   -4.9203003 +1   -8.6051520 +1 
 

  Optimized PM6_D3H4 data set:
 GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4
 Indium arsenide (InAs) (PM6-D3H4)
  H=-14.0 hr=crc05 In-As = 2.623
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.58350491 +1    0.0000000 +0    0.0000000 +0     1     0     0
 In     7.75051472 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0     3     2     1
 In     4.94703526 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.58350491 +0   58.5178460 +0  180.0000000 +0     5     4     3
 In     7.75051472 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0     7     6     5
 In     8.82434920 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.58350491 +0   95.6004090 +0  180.0000000 +0     9     8     7
 In     7.75051472 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    11    10     9
 In     4.94703526 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.58350491 +0   58.5178460 +0  180.0000000 +0    13    12    11
 In     7.75051472 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    15    14    13
 In     9.78099172 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.58350491 +0  116.1182670 +0  180.0000000 +0    17    16    15
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    19    18    17
 In     8.82434920 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.58350491 +0   95.6004090 +0  180.0000000 +0    21    20    19
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    23    22    21
 In     4.94703526 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.58350491 +0   58.5178460 +0  180.0000000 +0    25    24    23
 In     7.75051472 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    27    26    25
 In     8.82434920 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.58350491 +0   95.6004090 +0  180.0000000 +0    29    28    27
 In     7.75051472 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    31    30    29
 In     9.78099172 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.58350491 +0  116.1182670 +0  180.0000000 +0    33    32    31
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    35    34    33
 In     4.94703526 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.58350491 +0   58.5178460 +0  180.0000000 +0    37    36    35
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    39    38    37
 In     8.82434920 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.58350491 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    43    42    41
 In     4.94703526 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.58350491 +0   58.5178460 +0  180.0000000 +0    45    44    43
 In     7.75051472 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.58350491 +0   38.9424410 +0    0.0000000 +0    47    46    25
 In     9.78099172 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.58350491 +0  116.1182670 +0   65.4161090 +0    49    48    27
 In     7.75051472 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    51    50    49
 In     8.82434920 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.58350491 +0   95.6004090 +0  180.0000000 +0    53    52    51
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.58350491 +0   38.9424410 +0  180.0000000 +0    55    54    53
 In     4.94703526 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.58350491 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 In     7.75051472 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.58350491 +0   38.9424410 +0    0.0000000 +0    59    58    37
 In     8.82434920 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.58350491 +0   95.6004090 +0  180.0000000 +0    61    60    59
 In     7.75051472 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.58350491 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.21884585 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.21884585 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.21884585 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.93269803 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.93269803 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.93269803 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70