Time stamp: Thu Mar 11 08:55:57 2021 Aluminum arsenide (AlAs)

1122 Aluminum arsenide (AlAs)

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(Back)          Elements: Al 1 As 1 (Z = 32)     (Periodic Table)
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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:     5.66   5.66   5.66  90.00  90.00  90.00     22.66  3.733          -26.8 calc'd using PM7
                                       PM7:     5.65   5.65   5.65  89.99  90.01  90.00     22.54  3.754          -26.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.65   7.67   7.54  97.16  85.65  92.55     54.72  1.546          156.0 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 12:25:22 Feb 23 2021 @ 02:27:07 ARC file Feb 28 2021 @ 21:53:59
  X-Ray data set:
 MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
 Aluminum arsenide (AlAs)
 h=-35.4 hr=crcsemi
 Al     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As    -2.45084804 +1    0.0000000 +1    0.0000000 +1
 Al     3.26779736 +1    4.6213633 +1    0.0000000 +1
 As     0.81694932 +1    4.6213633 +1    0.0000000 +1
 Al     3.26779736 +1    1.1553408 +1   -2.0011090 +1
 As     0.81694932 +1    1.1553408 +1   -2.0011090 +1
 Al     6.53559472 +1    5.7767041 +1   -2.0011090 +1
 As     4.08474668 +1    5.7767041 +1   -2.0011090 +1
 Al     3.26779736 +1   -2.3106816 +1   -4.0022180 +1
 As     0.81694932 +1   -2.3106816 +1   -4.0022180 +1
 Al     6.53559472 +1    2.3106816 +1   -4.0022180 +1
 As     4.08474668 +1    2.3106816 +1   -4.0022180 +1
 Al     6.53559472 +1   -1.1553408 +1   -6.0033270 +1
 As     4.08474668 +1   -1.1553408 +1   -6.0033270 +1
 Al     9.80339208 +1    3.4660225 +1   -6.0033270 +1
 As     7.35254404 +1    3.4660225 +1   -6.0033270 +1
 Al     3.26779736 +1    1.1553408 +1    2.0011090 +1
 As     0.81694932 +1    1.1553408 +1    2.0011090 +1
 Al     6.53559472 +1    5.7767041 +1    2.0011090 +1
 As     4.08474668 +1    5.7767041 +1    2.0011090 +1
 Al     3.26779736 +1   -2.3106816 +1    0.0000000 +1
 As     0.81694932 +1   -2.3106816 +1    0.0000000 +1
 Al     6.53559472 +1    2.3106816 +1    0.0000000 +1
 As     4.08474668 +1    2.3106816 +1    0.0000000 +1
 Al     6.53559472 +1   -1.1553408 +1   -2.0011090 +1
 As     4.08474668 +1   -1.1553408 +1   -2.0011090 +1
 Al     9.80339208 +1    3.4660225 +1   -2.0011090 +1
 As     7.35254404 +1    3.4660225 +1   -2.0011090 +1
 Al     6.53559472 +1   -4.6213633 +1   -4.0022180 +1
 As     4.08474668 +1   -4.6213633 +1   -4.0022180 +1
 Al     9.80339208 +1    0.0000000 +1   -4.0022180 +1
 As     7.35254404 +1    0.0000000 +1   -4.0022180 +1
 Al     3.26779736 +1   -2.3106816 +1    4.0022180 +1
 As     0.81694932 +1   -2.3106816 +1    4.0022180 +1
 Al     6.53559472 +1    2.3106816 +1    4.0022180 +1
 As     4.08474668 +1    2.3106816 +1    4.0022180 +1
 Al     6.53559472 +1   -1.1553408 +1    2.0011090 +1
 As     4.08474668 +1   -1.1553408 +1    2.0011090 +1
 Al     9.80339208 +1    3.4660225 +1    2.0011090 +1
 As     7.35254404 +1    3.4660225 +1    2.0011090 +1
 Al     6.53559472 +1   -4.6213633 +1    0.0000000 +1
 As     4.08474668 +1   -4.6213633 +1    0.0000000 +1
 Al     9.80339208 +1    0.0000000 +1    0.0000000 +1
 As     7.35254404 +1    0.0000000 +1    0.0000000 +1
 Al     9.80339208 +1   -3.4660225 +1   -2.0011090 +1
 As     7.35254404 +1   -3.4660225 +1   -2.0011090 +1
 Al    13.07118944 +1    1.1553408 +1   -2.0011090 +1
 As    10.62034140 +1    1.1553408 +1   -2.0011090 +1
 Al     6.53559472 +1   -1.1553408 +1    6.0033270 +1
 As     4.08474668 +1   -1.1553408 +1    6.0033270 +1
 Al     9.80339208 +1    3.4660225 +1    6.0033270 +1
 As     7.35254404 +1    3.4660225 +1    6.0033270 +1
 Al     6.53559472 +1   -4.6213633 +1    4.0022180 +1
 As     4.08474668 +1   -4.6213633 +1    4.0022180 +1
 Al     9.80339208 +1    0.0000000 +1    4.0022180 +1
 As     7.35254404 +1    0.0000000 +1    4.0022180 +1
 Al     9.80339208 +1   -3.4660225 +1    2.0011090 +1
 As     7.35254404 +1   -3.4660225 +1    2.0011090 +1
 Al    13.07118944 +1    1.1553408 +1    2.0011090 +1
 As    10.62034140 +1    1.1553408 +1    2.0011090 +1
 Al     9.80339208 +1   -6.9320449 +1    0.0000000 +1
 As     7.35254404 +1   -6.9320449 +1    0.0000000 +1
 Al    13.07118944 +1   -2.3106816 +1    0.0000000 +1
 As    10.62034140 +1   -2.3106816 +1    0.0000000 +1
 Tv     6.53559472 +1    9.2427266 +1    0.0000000 +1 
 Tv     6.53559472 +1   -4.6213633 +1   -8.0044360 +1 
 Tv     6.53559472 +1   -4.6213633 +1    8.0044360 +1 
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Aluminum arsenide (AlAs)
 h=-35.4 hr=crcsemi
 Al     0.01450960 +1    0.0062112 +1   -0.0037200 +1
 As    -2.43152302 +1    0.0099209 +1   -0.0059762 +1
 Al     3.28020862 +1    4.6179939 +1   -0.0052295 +1
 As     0.83189160 +1    4.6164653 +1   -0.0060671 +1
 Al     3.28139736 +1    1.1568694 +1   -2.0017643 +1
 As     0.83457297 +1    1.1561642 +1   -2.0013169 +1
 Al     6.54375499 +1    5.7677522 +1   -2.0005784 +1
 As     4.09795937 +1    5.7710320 +1   -2.0015588 +1
 Al     3.27550115 +1   -2.3038100 +1   -3.9972462 +1
 As     0.82886353 +1   -2.3049058 +1   -3.9971784 +1
 Al     6.54370448 +1    2.3069177 +1   -3.9999719 +1
 As     4.09791389 +1    2.3088719 +1   -3.9987019 +1
 Al     6.54108063 +1   -1.1565380 +1   -5.9935041 +1
 As     4.09435978 +1   -1.1508108 +1   -5.9940568 +1
 Al     9.80896505 +1    3.4592916 +1   -5.9998292 +1
 As     7.36084653 +1    3.4587994 +1   -5.9996069 +1
 Al     3.27542688 +1    1.1571654 +1    1.9947259 +1
 As     0.82854229 +1    1.1577135 +1    1.9950621 +1
 Al     6.53990351 +1    5.7676903 +1    1.9946073 +1
 As     4.09432767 +1    5.7716426 +1    1.9927310 +1
 Al     3.27316194 +1   -2.3042490 +1   -0.0022526 +1
 As     0.82423383 +1   -2.3039870 +1   -0.0006553 +1
 Al     6.54040236 +1    2.3082695 +1   -0.0029566 +1
 As     4.09260667 +1    2.3106630 +1   -0.0020121 +1
 Al     6.53733783 +1   -1.1530980 +1   -1.9995449 +1
 As     4.08986064 +1   -1.1518894 +1   -1.9989898 +1
 Al     9.80462824 +1    3.4605182 +1   -2.0008893 +1
 As     7.35817716 +1    3.4593801 +1   -1.9997631 +1
 Al     6.53518980 +1   -4.6175075 +1   -3.9929172 +1
 As     4.08943546 +1   -4.6118126 +1   -3.9955911 +1
 Al     9.80169839 +1   -0.0026178 +1   -3.9967376 +1
 As     7.35567243 +1   -0.0013395 +1   -3.9957828 +1
 Al     3.26967821 +1   -2.3053735 +1    3.9935684 +1
 As     0.82175355 +1   -2.3018289 +1    3.9959689 +1
 Al     6.53610324 +1    2.3067367 +1    3.9931866 +1
 As     4.08911091 +1    2.3125055 +1    3.9923252 +1
 Al     6.53346781 +1   -1.1534500 +1    1.9963532 +1
 As     4.08718577 +1   -1.1507234 +1    1.9958151 +1
 Al     9.79978118 +1    3.4585866 +1    1.9949626 +1
 As     7.35269737 +1    3.4606281 +1    1.9955619 +1
 Al     6.53149076 +1   -4.6128013 +1    0.0015793 +1
 As     4.08427174 +1   -4.6127856 +1   -0.0012311 +1
 Al     9.79747670 +1   -0.0003317 +1    0.0009532 +1
 As     7.35132294 +1    0.0001235 +1   -0.0003631 +1
 Al     9.79545623 +1   -3.4624737 +1   -1.9964511 +1
 As     7.34936874 +1   -3.4621656 +1   -1.9953517 +1
 Al    13.06430117 +1    1.1461633 +1   -1.9953049 +1
 As    10.61576591 +1    1.1497297 +1   -1.9970151 +1
 Al     6.53112992 +1   -1.1529245 +1    5.9923905 +1
 As     4.08446535 +1   -1.1483462 +1    5.9895829 +1
 Al     9.79757917 +1    3.4619372 +1    5.9934698 +1
 As     7.34933790 +1    3.4614790 +1    5.9937310 +1
 Al     6.52915911 +1   -4.6159930 +1    3.9966670 +1
 As     4.08312868 +1   -4.6117519 +1    3.9954300 +1
 Al     9.79491528 +1   -0.0000758 +1    3.9953783 +1
 As     7.34810945 +1   -0.0002024 +1    3.9940290 +1
 Al     9.79296847 +1   -3.4599925 +1    2.0008643 +1
 As     7.34672818 +1   -3.4608473 +1    1.9995181 +1
 Al    13.06009043 +1    1.1482256 +1    1.9986052 +1
 As    10.61285133 +1    1.1512771 +1    1.9978462 +1
 Al     9.79191295 +1   -6.9195058 +1    0.0018581 +1
 As     7.34594477 +1   -6.9206339 +1    0.0014223 +1
 Al    13.05878894 +1   -2.3140034 +1    0.0020022 +1
 As    10.60974909 +1   -2.3085353 +1    0.0008053 +1
 Tv     6.53408701 +1    9.2219133 +1    0.0007059 +1 
 Tv     6.52518151 +1   -4.6215148 +1   -7.9811612 +1 
 Tv     6.51120544 +1   -4.6158211 +1    7.9941783 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(4,4,4) BCC CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Aluminum arsenide (AlAs) (PM6-D3H4)
 h=-35.4 hr=crcsemi
 Al    -0.69856962 +1    0.9989482 +1   -1.6883968 +1
 As    -2.51453132 +1    0.1088776 +1   -0.8457123 +1
 Al     2.86607666 +1    8.5414878 +1   -3.2447261 +1
 As    -0.32361662 +1    4.9997628 +1    0.5189033 +1
 Al     2.36949342 +1    0.0832227 +1   -2.7574132 +1
 As     1.02566011 +1    1.8071018 +1   -2.9147059 +1
 Al     7.29028215 +1    5.9080788 +1   -2.8866561 +1
 As     4.41345030 +1    9.4798038 +1   -3.6175578 +1
 Al     3.20877660 +1   -3.1729529 +1   -3.3994849 +1
 As    -1.90014111 +1   -2.1626365 +1   -5.6249715 +1
 Al     4.82430015 +1    4.2355796 +1   -4.4229980 +1
 As     2.69073850 +1    4.2737177 +1   -4.7667624 +1
 Al     6.89355794 +1   -3.6217316 +1   -8.9525882 +1
 As     4.68626387 +1   -3.4393764 +1   -9.3302946 +1
 Al    10.59049635 +1    3.4045941 +1  -11.3485202 +1
 As     8.49488203 +1    4.0788674 +1  -11.3991146 +1
 Al     2.67672627 +1    2.3121185 +1    2.4029014 +1
 As     2.04039811 +1    1.3513388 +1    4.3138906 +1
 Al     6.59070124 +1    7.8093593 +1   -0.1402823 +1
 As     5.67649376 +1    7.7360643 +1    1.8588438 +1
 Al     3.18483648 +1   -5.6304652 +1    1.2531657 +1
 As    -1.33884618 +1   -4.2807070 +1   -3.1844158 +1
 Al     4.94834105 +1    2.4211523 +1   -0.1255726 +1
 As     3.07141781 +1    3.3914449 +1    0.4805360 +1
 Al     8.44281390 +1   -2.0761262 +1   -3.5297745 +1
 As     4.09887021 +1   -1.3918196 +1   -2.5624971 +1
 Al    11.88613596 +1    5.9128711 +1   -1.2183247 +1
 As     7.00879508 +1    3.9554067 +1   -3.8321393 +1
 Al     7.07915296 +1   -5.0913744 +1   -4.1005703 +1
 As     2.62889606 +1   -5.2577984 +1   -4.2259076 +1
 Al    10.65851137 +1    0.4665441 +1   -3.4959458 +1
 As     9.01848733 +1   -0.3117125 +1   -4.7490911 +1
 Al     0.28290559 +1   -2.7512441 +1    6.3223942 +1
 As    -1.17587545 +1   -1.2726493 +1    7.1351698 +1
 Al     5.86563869 +1    3.7755556 +1    5.2816599 +1
 As     4.64623547 +1    2.3067597 +1    6.2136982 +1
 Al     5.41287632 +1   -4.0711883 +1    3.2451235 +1
 As     3.19531978 +1   -3.9764969 +1    2.6111322 +1
 Al     8.36224015 +1    4.2876929 +1    3.0955227 +1
 As     7.06432288 +1    5.5501539 +1    4.2213190 +1
 Al     5.22558746 +1   -8.4370621 +1   -0.2703277 +1
 As     2.82134313 +1   -7.6145099 +1   -0.2472548 +1
 Al     8.24551049 +1    2.3376274 +1    0.3142854 +1
 As     6.74925380 +1    1.5584274 +1   -1.1299197 +1
 Al    11.61709582 +1   -2.3119365 +1   -0.1315668 +1
 As     7.62048006 +1   -3.8260298 +1   -2.3737894 +1
 Al    14.02958354 +1    0.5255787 +1   -3.0071555 +1
 As    12.17229937 +1    1.4791124 +1   -2.2180018 +1
 Al     7.17288374 +1   -0.9380784 +1    9.1698358 +1
 As     5.28582589 +1   -0.7355389 +1    8.1540674 +1
 Al     9.71141850 +1    6.2051455 +1    7.8864101 +1
 As     9.01648099 +1    4.6178964 +1    9.2986007 +1
 Al     7.54898070 +1   -6.3674664 +1    4.1084803 +1
 As     1.35742784 +1   -4.4242030 +1    5.3400771 +1
 Al     8.12778256 +1    0.2327762 +1    5.2470950 +1
 As     5.46537699 +1    0.0005913 +1    5.8392341 +1
 Al    11.99292609 +1   -1.1161144 +1    3.0926988 +1
 As     7.52996102 +1   -4.1552444 +1    3.8657128 +1
 Al    16.55636041 +1    3.1945029 +1    3.2212435 +1
 As     9.80268491 +1    2.9370177 +1    1.8597759 +1
 Al    14.04186648 +1  -10.5913522 +1   -1.4975933 +1
 As     7.21482823 +1   -9.2813713 +1   -0.1647504 +1
 Al    16.84704297 +1   -4.4222881 +1   -1.8911545 +1
 As    11.85726832 +1   -0.1582918 +1    1.2423554 +1
 Tv     9.14486313 +1   12.2109356 +1    1.1509188 +1 
 Tv     7.03504731 +1   -4.9260795 +1  -12.7190405 +1 
 Tv     9.32021836 +1   -6.4832927 +1    9.9338447 +1