Time stamp: Thu Mar 11 08:55:57 2021
Aluminum arsenide (AlAs)
1122 Aluminum arsenide (AlAs)
(Previous) catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
(Back) Elements:
Al 1
As 1
(Z = 32)
(Periodic Table)
(Next) Arsenic (As) (ICSD 16516) hexagonal
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