Time stamp: Thu Mar 11 08:55:57 2021
Phosphorus, black (P) (ICSD 36438)
445 Phosphorus, black (P) (ICSD 36438)
(Previous) Mordenite (AlNaO2)(SiO2)11)
(Back) Elements:
P 1
(Z = 48)
(Periodic Table)
(Next) Phosphorus, white (P) (ICSD 406793)
Unlike the other elements, the reference state of phosphorus is the higher-energy allotrope white phosphorus.
This system, black phosphorus, consists of layers of phosphorus hexagonal chairs.
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.31 10.23 4.28 90.00 90.00 90.00 144.96 2.838 9.6 calc'd using PM7
PM7: 3.74 9.91 4.99 95.28 106.73 90.00 175.93 2.339 -62.6 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.50 10.59 4.84 90.09 90.02 90.03 179.76 2.289 -20.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:14:06 |
Feb 24 2021 @ 14:03:38
ARC file |
Feb 26 2021 @ 05:08:31 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,1,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus, black(P)
h=-9.39 hr=allotrope
P 0.74914277 +1 0.6205028 +1 -0.1703827 +1
P -3.38173475 +1 1.3442599 +1 -0.9707335 +1
P -1.63498508 +1 1.4268140 +1 2.5489031 +1
P 1.57769418 +1 3.9939670 +1 2.1106020 +1
P -4.67138151 +1 -0.3642368 +1 -3.8725604 +1
P 2.04900692 +1 2.3030050 +1 2.7472106 +1
P -4.85067962 +1 -1.1781786 +1 2.9794181 +1
P -2.90980481 +1 -0.3478297 +1 -0.3341516 +1
P 1.70154055 +1 -2.7579735 +1 1.1020623 +1
P -2.43547449 +1 -2.0378546 +1 0.3017636 +1
P -0.68711699 +1 -1.9546437 +1 3.8210836 +1
P 2.52268750 +1 0.6131760 +1 3.3852158 +1
P -3.72399857 +1 -3.7454767 +1 -2.5990533 +1
P 2.99781446 +1 -1.0769678 +1 4.0220902 +1
P -3.89824738 +1 -4.5573081 +1 4.2507299 +1
P -1.95997414 +1 -3.7271129 +1 0.9385345 +1
P 2.64720718 +1 -6.1382715 +1 2.3789248 +1
P -1.48734056 +1 -5.4167728 +1 1.5763563 +1
P 0.26169018 +1 -5.3356884 +1 5.0894758 +1
P 3.47556568 +1 -2.7660960 +1 4.6583454 +1
P -2.77622849 +1 -7.1250376 +1 -1.3261545 +1
P 3.94596362 +1 -4.4577928 +1 5.2949086 +1
P -2.95246309 +1 -7.9367738 +1 5.5287236 +1
P -1.01055466 +1 -7.1056201 +1 2.2148049 +1
P 1.33204777 +1 -0.0305559 +1 -6.4712033 +1
P -1.03239652 +1 0.6555500 +1 -3.7297363 +1
P 0.27677558 +1 2.3115803 +1 -0.8075564 +1
P 2.63198749 +1 1.6552026 +1 -3.5548985 +1
P -2.82755281 +1 0.7477483 +1 -7.3121742 +1
P 3.10195089 +1 -0.0369736 +1 -2.9204471 +1
P -4.19801250 +1 -2.0552727 +1 -3.2344216 +1
P -0.55495006 +1 -1.0338537 +1 -3.0944211 +1
P 2.27859158 +1 -3.4119563 +1 -5.2012053 +1
P -0.08120286 +1 -2.7246521 +1 -2.4597718 +1
P 1.22616153 +1 -1.0691997 +1 0.4655962 +1
P 3.57937798 +1 -1.7259197 +1 -2.2825309 +1
P -1.88097960 +1 -2.6337315 +1 -6.0405124 +1
P 4.05273912 +1 -3.4155616 +1 -1.6464653 +1
P -3.25322966 +1 -5.4363935 +1 -1.9636594 +1
P 0.39452945 +1 -4.4139540 +1 -1.8215964 +1
P 3.22693756 +1 -6.7919408 +1 -3.9248046 +1
P 0.86930097 +1 -6.1030775 +1 -1.1835287 +1
P 2.17650823 +1 -4.4478453 +1 1.7378815 +1
P 4.52687208 +1 -5.1045417 +1 -1.0077902 +1
P -0.92872409 +1 -6.0125769 +1 -4.7664573 +1
P 4.99722931 +1 -6.7967326 +1 -0.3712144 +1
P -2.30407910 +1 -8.8161271 +1 -0.6881265 +1
P 1.33899706 +1 -7.7943534 +1 -0.5456027 +1
Tv 2.83948839 +1 -10.1420466 +1 3.8210041 +1
Tv 8.62054102 +1 3.6403769 +1 3.2552998 +1
Tv 2.49394560 +1 0.2328934 +1 -9.6561618 +1
Optimized PM6_D3H4 data set:
MERS=(3,1,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Phosphorus, black (P) (ICSD 36438) (PM6-D3H4)
P -0.13377787 +1 0.0865702 +1 -0.0989154 +1
P -3.27083465 +1 1.3319770 +1 1.0758306 +1
P -1.94650995 +1 2.1950569 +1 2.6468920 +1
P 1.88968730 +1 3.0619984 +1 1.4357894 +1
P -5.32352182 +1 -0.2376252 +1 -2.1456862 +1
P 1.90698369 +1 1.6471920 +1 3.1402852 +1
P -6.08848658 +1 -1.3433709 +1 1.5143705 +1
P -2.25553910 +1 -0.4737014 +1 0.2915855 +1
P 0.88121798 +1 -3.1381777 +1 0.8183741 +1
P -2.25088453 +1 -1.8920309 +1 1.9928305 +1
P -0.92638140 +1 -1.0299550 +1 3.5644878 +1
P 2.90907966 +1 -0.1639497 +1 2.3512967 +1
P -4.30424471 +1 -3.4643186 +1 -1.2316308 +1
P 2.92027572 +1 -1.5808888 +1 4.0544627 +1
P -5.07448827 +1 -4.5727120 +1 2.4284291 +1
P -1.24041727 +1 -3.6994810 +1 1.2071467 +1
P 1.89989136 +1 -6.3652798 +1 1.7342117 +1
P -1.23608112 +1 -5.1187100 +1 2.9076162 +1
P 0.08905703 +1 -4.2563047 +1 4.4783756 +1
P 3.92739978 +1 -3.3897917 +1 3.2668454 +1
P -3.28629115 +1 -6.6871283 +1 -0.3145697 +1
P 3.93834396 +1 -4.8042051 +1 4.9720179 +1
P -4.05503473 +1 -7.7968961 +1 3.3458235 +1
P -0.22263241 +1 -6.9249829 +1 2.1217441 +1
P 1.65167050 +1 -0.6118739 +1 -4.5443345 +1
P -1.47845626 +1 0.6386835 +1 -3.3613880 +1
P -0.14215272 +1 1.5040212 +1 -1.8012407 +1
P 3.70401015 +1 2.3710687 +1 -3.0192267 +1
P -3.50806603 +1 -0.9252625 +1 -6.5902452 +1
P 3.70426640 +1 0.9498188 +1 -1.3206659 +1
P -4.30870739 +1 -2.0432762 +1 -2.9307780 +1
P -0.46954179 +1 -1.1698077 +1 -4.1487728 +1
P 2.66859721 +1 -3.8388043 +1 -3.6284024 +1
P -0.46182904 +1 -2.5875011 +1 -2.4463487 +1
P 0.87388849 +1 -1.7225085 +1 -0.8854717 +1
P 4.72100156 +1 -0.8540832 +1 -2.1071688 +1
P -2.49034295 +1 -4.1520209 +1 -5.6776543 +1
P 4.72004639 +1 -2.2760056 +1 -0.4081843 +1
P -3.29272447 +1 -5.2707874 +1 -2.0175420 +1
P 0.54779564 +1 -4.3965376 +1 -3.2305458 +1
P 3.68601268 +1 -7.0634137 +1 -2.7135578 +1
P 0.55919430 +1 -5.8105892 +1 -1.5258433 +1
P 1.89538858 +1 -4.9449380 +1 0.0340829 +1
P 5.73950333 +1 -4.0812213 +1 -1.1878414 +1
P -1.47283436 +1 -7.3774642 +1 -4.7606306 +1
P 5.74088788 +1 -5.5005042 +1 0.5129185 +1
P -2.27151422 +1 -8.4931267 +1 -1.0979968 +1
P 1.56459141 +1 -7.6193440 +1 -2.3158958 +1
Tv 3.05350202 +1 -9.6762824 +1 2.7473200 +1
Tv 9.33471677 +1 3.8562489 +1 3.1840451 +1
Tv 3.58968304 +1 -1.3890494 +1 -8.8916704 +1