Time stamp: Sun Jul 12 08:52:02 2020 Aluminum arsenide (AlAs)

1118 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  97.14  85.63  92.58     54.72  1.546          156.0 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 08:54:08 Feb 21 2020 @ 08:12:35 ARC file May 22 2020 @ 18:36:06
  X-Ray data set:
 1SCF OPT MERS=(4,4,4) BCC GNORM=4
 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:
 OPT MERS=(4,4,4) BCC GNORM=4
 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:
 OPT MERS=(4,4,4) BCC GNORM=4 PM6-D3H4 THREADS=1
 Aluminum arsenide (AlAs) (PM6-D3H4)
 h=-35.4 hr=crcsemi
 Al    -0.69802749 +1    0.9980791 +1   -1.6864317 +1
 As    -2.51440616 +1    0.1107906 +1   -0.8429269 +1
 Al     2.86463626 +1    8.5396463 +1   -3.2479346 +1
 As    -0.31894432 +1    5.0003978 +1    0.5193299 +1
 Al     2.37068563 +1    0.0830876 +1   -2.7562773 +1
 As     1.02616078 +1    1.8056399 +1   -2.9148962 +1
 Al     7.29122820 +1    5.9102365 +1   -2.8863316 +1
 As     4.41155678 +1    9.4803478 +1   -3.6127348 +1
 Al     3.20982340 +1   -3.1743154 +1   -3.3995369 +1
 As    -1.90053684 +1   -2.1681590 +1   -5.6203048 +1
 Al     4.82462783 +1    4.2365795 +1   -4.4215343 +1
 As     2.69109470 +1    4.2702691 +1   -4.7616544 +1
 Al     6.89250326 +1   -3.6262285 +1   -8.9517438 +1
 As     4.68635608 +1   -3.4403084 +1   -9.3320793 +1
 Al    10.59164769 +1    3.4013910 +1  -11.3478170 +1
 As     8.49358221 +1    4.0703892 +1  -11.4008601 +1
 Al     2.67808266 +1    2.3104000 +1    2.4072381 +1
 As     2.03888456 +1    1.3504218 +1    4.3171643 +1
 Al     6.58987167 +1    7.8117675 +1   -0.1390410 +1
 As     5.67498142 +1    7.7369891 +1    1.8620567 +1
 Al     3.18626396 +1   -5.6282750 +1    1.2520179 +1
 As    -1.33948810 +1   -4.2816817 +1   -3.1845512 +1
 Al     4.94826118 +1    2.4228992 +1   -0.1247995 +1
 As     3.07085403 +1    3.3917936 +1    0.4847470 +1
 Al     8.44198338 +1   -2.0773977 +1   -3.5286799 +1
 As     4.10054798 +1   -1.3929113 +1   -2.5627371 +1
 Al    11.88704692 +1    5.9147883 +1   -1.2182471 +1
 As     7.00965783 +1    3.9580175 +1   -3.8295305 +1
 Al     7.07903491 +1   -5.0945323 +1   -4.1021108 +1
 As     2.62965610 +1   -5.2610608 +1   -4.2267392 +1
 Al    10.65776188 +1    0.4667937 +1   -3.4970401 +1
 As     9.01833066 +1   -0.3132022 +1   -4.7500794 +1
 Al     0.28213624 +1   -2.7504674 +1    6.3238202 +1
 As    -1.17555425 +1   -1.2695017 +1    7.1376674 +1
 Al     5.86576468 +1    3.7755432 +1    5.2816146 +1
 As     4.64627763 +1    2.3061296 +1    6.2140410 +1
 Al     5.41379549 +1   -4.0697769 +1    3.2458706 +1
 As     3.19738739 +1   -3.9737340 +1    2.6071808 +1
 Al     8.36136374 +1    4.2880822 +1    3.0944872 +1
 As     7.06247590 +1    5.5494543 +1    4.2194198 +1
 Al     5.22275394 +1   -8.4394964 +1   -0.2703915 +1
 As     2.82125084 +1   -7.6151384 +1   -0.2470629 +1
 Al     8.24546228 +1    2.3387969 +1    0.3141964 +1
 As     6.74842562 +1    1.5621073 +1   -1.1303871 +1
 Al    11.61719698 +1   -2.3092005 +1   -0.1325376 +1
 As     7.61824190 +1   -3.8282562 +1   -2.3752936 +1
 Al    14.02945946 +1    0.5232545 +1   -3.0075536 +1
 As    12.17268705 +1    1.4795684 +1   -2.2207114 +1
 Al     7.17300624 +1   -0.9348898 +1    9.1701196 +1
 As     5.28649049 +1   -0.7383865 +1    8.1538580 +1
 Al     9.70990704 +1    6.2074376 +1    7.8854710 +1
 As     9.01379857 +1    4.6245999 +1    9.2991542 +1
 Al     7.55055297 +1   -6.3621303 +1    4.1040903 +1
 As     1.35769017 +1   -4.4241358 +1    5.3413733 +1
 Al     8.12832870 +1    0.2328506 +1    5.2467292 +1
 As     5.46596639 +1    0.0000010 +1    5.8382902 +1
 Al    11.99295426 +1   -1.1141421 +1    3.0903553 +1
 As     7.53262662 +1   -4.1492021 +1    3.8610625 +1
 Al    16.55643924 +1    3.1996824 +1    3.2205698 +1
 As     9.80261065 +1    2.9379595 +1    1.8597530 +1
 Al    14.04476746 +1  -10.5865080 +1   -1.5031968 +1
 As     7.21095060 +1   -9.2851371 +1   -0.1667091 +1
 Al    16.84828071 +1   -4.4211036 +1   -1.8944161 +1
 As    11.85665327 +1   -0.1539484 +1    1.2371932 +1
 Tv     9.14478909 +1   12.2124278 +1    1.1503154 +1 
 Tv     7.03477292 +1   -4.9338561 +1  -12.7190745 +1 
 Tv     9.32204278 +1   -6.4759808 +1    9.9296550 +1