1060 Aluminum arsenide (AlAs)

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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     22.67  3.733          -23.4 calc'd using PM7
                                       PM7:     5.65   5.65   5.65  89.99  90.01  89.99     22.54  3.754          -26.9 calc'd using PM7 (ref:   -35.4)
                                       PM6:     7.65   7.68   7.54  97.12  85.60  92.62     54.74  1.546          158.1 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  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   0.00000000 +1   0.00000000 +1
 As    -2.45084804 +1   0.00000000 +1   0.00000000 +1
 Al     3.26779736 +1   4.62136329 +1   0.00000000 +1
 As     0.81694932 +1   4.62136329 +1   0.00000000 +1
 Al     3.26779736 +1   1.15534082 +1  -2.00110900 +1
 As     0.81694932 +1   1.15534082 +1  -2.00110900 +1
 Al     6.53559472 +1   5.77670411 +1  -2.00110900 +1
 As     4.08474668 +1   5.77670411 +1  -2.00110900 +1
 Al     3.26779736 +1  -2.31068164 +1  -4.00221801 +1
 As     0.81694932 +1  -2.31068164 +1  -4.00221801 +1
 Al     6.53559472 +1   2.31068164 +1  -4.00221801 +1
 As     4.08474668 +1   2.31068164 +1  -4.00221801 +1
 Al     6.53559472 +1  -1.15534082 +1  -6.00332701 +1
 As     4.08474668 +1  -1.15534082 +1  -6.00332701 +1
 Al     9.80339208 +1   3.46602247 +1  -6.00332701 +1
 As     7.35254404 +1   3.46602247 +1  -6.00332701 +1
 Al     3.26779736 +1   1.15534082 +1   2.00110900 +1
 As     0.81694932 +1   1.15534082 +1   2.00110900 +1
 Al     6.53559472 +1   5.77670411 +1   2.00110900 +1
 As     4.08474668 +1   5.77670411 +1   2.00110900 +1
 Al     3.26779736 +1  -2.31068164 +1   0.00000000 +1
 As     0.81694932 +1  -2.31068164 +1   0.00000000 +1
 Al     6.53559472 +1   2.31068164 +1   0.00000000 +1
 As     4.08474668 +1   2.31068164 +1   0.00000000 +1
 Al     6.53559472 +1  -1.15534082 +1  -2.00110900 +1
 As     4.08474668 +1  -1.15534082 +1  -2.00110900 +1
 Al     9.80339208 +1   3.46602247 +1  -2.00110900 +1
 As     7.35254404 +1   3.46602247 +1  -2.00110900 +1
 Al     6.53559472 +1  -4.62136329 +1  -4.00221801 +1
 As     4.08474668 +1  -4.62136329 +1  -4.00221801 +1
 Al     9.80339208 +1   0.00000000 +1  -4.00221801 +1
 As     7.35254404 +1   0.00000000 +1  -4.00221801 +1
 Al     3.26779736 +1  -2.31068164 +1   4.00221801 +1
 As     0.81694932 +1  -2.31068164 +1   4.00221801 +1
 Al     6.53559472 +1   2.31068164 +1   4.00221801 +1
 As     4.08474668 +1   2.31068164 +1   4.00221801 +1
 Al     6.53559472 +1  -1.15534082 +1   2.00110900 +1
 As     4.08474668 +1  -1.15534082 +1   2.00110900 +1
 Al     9.80339208 +1   3.46602247 +1   2.00110900 +1
 As     7.35254404 +1   3.46602247 +1   2.00110900 +1
 Al     6.53559472 +1  -4.62136329 +1   0.00000000 +1
 As     4.08474668 +1  -4.62136329 +1   0.00000000 +1
 Al     9.80339208 +1   0.00000000 +1   0.00000000 +1
 As     7.35254404 +1   0.00000000 +1   0.00000000 +1
 Al     9.80339208 +1  -3.46602247 +1  -2.00110900 +1
 As     7.35254404 +1  -3.46602247 +1  -2.00110900 +1
 Al    13.07118944 +1   1.15534082 +1  -2.00110900 +1
 As    10.62034140 +1   1.15534082 +1  -2.00110900 +1
 Al     6.53559472 +1  -1.15534082 +1   6.00332701 +1
 As     4.08474668 +1  -1.15534082 +1   6.00332701 +1
 Al     9.80339208 +1   3.46602247 +1   6.00332701 +1
 As     7.35254404 +1   3.46602247 +1   6.00332701 +1
 Al     6.53559472 +1  -4.62136329 +1   4.00221801 +1
 As     4.08474668 +1  -4.62136329 +1   4.00221801 +1
 Al     9.80339208 +1   0.00000000 +1   4.00221801 +1
 As     7.35254404 +1   0.00000000 +1   4.00221801 +1
 Al     9.80339208 +1  -3.46602247 +1   2.00110900 +1
 As     7.35254404 +1  -3.46602247 +1   2.00110900 +1
 Al    13.07118944 +1   1.15534082 +1   2.00110900 +1
 As    10.62034140 +1   1.15534082 +1   2.00110900 +1
 Al     9.80339208 +1  -6.93204494 +1   0.00000000 +1
 As     7.35254404 +1  -6.93204494 +1   0.00000000 +1
 Al    13.07118944 +1  -2.31068164 +1   0.00000000 +1
 As    10.62034140 +1  -2.31068164 +1   0.00000000 +1
 Tv     6.53559472 +1   9.24272658 +1   0.00000000 +1 
 Tv     6.53559472 +1  -4.62136329 +1  -8.00443602 +1 
 Tv     6.53559472 +1  -4.62136329 +1   8.00443602 +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   0.00621122 +1  -0.00371998 +1
 As    -2.43152302 +1   0.00992090 +1  -0.00597621 +1
 Al     3.28020862 +1   4.61799393 +1  -0.00522947 +1
 As     0.83189160 +1   4.61646529 +1  -0.00606711 +1
 Al     3.28139736 +1   1.15686942 +1  -2.00176429 +1
 As     0.83457297 +1   1.15616420 +1  -2.00131688 +1
 Al     6.54375499 +1   5.76775217 +1  -2.00057844 +1
 As     4.09795937 +1   5.77103197 +1  -2.00155876 +1
 Al     3.27550115 +1  -2.30380999 +1  -3.99724616 +1
 As     0.82886353 +1  -2.30490585 +1  -3.99717844 +1
 Al     6.54370448 +1   2.30691768 +1  -3.99997187 +1
 As     4.09791389 +1   2.30887194 +1  -3.99870192 +1
 Al     6.54108063 +1  -1.15653797 +1  -5.99350407 +1
 As     4.09435978 +1  -1.15081076 +1  -5.99405681 +1
 Al     9.80896505 +1   3.45929164 +1  -5.99982916 +1
 As     7.36084653 +1   3.45879945 +1  -5.99960694 +1
 Al     3.27542688 +1   1.15716542 +1   1.99472586 +1
 As     0.82854229 +1   1.15771346 +1   1.99506214 +1
 Al     6.53990351 +1   5.76769032 +1   1.99460727 +1
 As     4.09432767 +1   5.77164259 +1   1.99273099 +1
 Al     3.27316194 +1  -2.30424904 +1  -0.00225256 +1
 As     0.82423383 +1  -2.30398697 +1  -0.00065529 +1
 Al     6.54040236 +1   2.30826949 +1  -0.00295663 +1
 As     4.09260667 +1   2.31066300 +1  -0.00201207 +1
 Al     6.53733783 +1  -1.15309800 +1  -1.99954490 +1
 As     4.08986064 +1  -1.15188944 +1  -1.99898976 +1
 Al     9.80462824 +1   3.46051823 +1  -2.00088934 +1
 As     7.35817716 +1   3.45938011 +1  -1.99976308 +1
 Al     6.53518980 +1  -4.61750752 +1  -3.99291716 +1
 As     4.08943546 +1  -4.61181260 +1  -3.99559109 +1
 Al     9.80169839 +1  -0.00261775 +1  -3.99673761 +1
 As     7.35567243 +1  -0.00133953 +1  -3.99578280 +1
 Al     3.26967821 +1  -2.30537346 +1   3.99356842 +1
 As     0.82175355 +1  -2.30182891 +1   3.99596894 +1
 Al     6.53610324 +1   2.30673669 +1   3.99318663 +1
 As     4.08911091 +1   2.31250547 +1   3.99232520 +1
 Al     6.53346781 +1  -1.15345001 +1   1.99635317 +1
 As     4.08718577 +1  -1.15072336 +1   1.99581515 +1
 Al     9.79978118 +1   3.45858655 +1   1.99496259 +1
 As     7.35269737 +1   3.46062810 +1   1.99556194 +1
 Al     6.53149076 +1  -4.61280130 +1   0.00157927 +1
 As     4.08427174 +1  -4.61278560 +1  -0.00123107 +1
 Al     9.79747670 +1  -0.00033169 +1   0.00095317 +1
 As     7.35132294 +1   0.00012350 +1  -0.00036312 +1
 Al     9.79545623 +1  -3.46247371 +1  -1.99645111 +1
 As     7.34936874 +1  -3.46216556 +1  -1.99535173 +1
 Al    13.06430117 +1   1.14616331 +1  -1.99530493 +1
 As    10.61576591 +1   1.14972973 +1  -1.99701510 +1
 Al     6.53112992 +1  -1.15292449 +1   5.99239052 +1
 As     4.08446535 +1  -1.14834622 +1   5.98958289 +1
 Al     9.79757917 +1   3.46193716 +1   5.99346981 +1
 As     7.34933790 +1   3.46147900 +1   5.99373098 +1
 Al     6.52915911 +1  -4.61599296 +1   3.99666704 +1
 As     4.08312868 +1  -4.61175187 +1   3.99543000 +1
 Al     9.79491528 +1  -0.00007579 +1   3.99537829 +1
 As     7.34810945 +1  -0.00020237 +1   3.99402904 +1
 Al     9.79296847 +1  -3.45999250 +1   2.00086432 +1
 As     7.34672818 +1  -3.46084727 +1   1.99951806 +1
 Al    13.06009043 +1   1.14822559 +1   1.99860519 +1
 As    10.61285133 +1   1.15127707 +1   1.99784618 +1
 Al     9.79191295 +1  -6.91950582 +1   0.00185809 +1
 As     7.34594477 +1  -6.92063393 +1   0.00142234 +1
 Al    13.05878894 +1  -2.31400338 +1   0.00200218 +1
 As    10.60974909 +1  -2.30853533 +1   0.00080533 +1
 Tv     6.53408701 +1   9.22191328 +1   0.00070588 +1 
 Tv     6.52518151 +1  -4.62151480 +1  -7.98116122 +1 
 Tv     6.51120544 +1  -4.61582106 +1   7.99417828 +1 
 

  Optimized PM6 data set:
 PM6 OPT MERS=(4,4,4) BCC GNORM=4
 Aluminum arsenide (AlAs)
 h=-35.4 hr=crcsemi
 Al    -0.69677362 +1   0.99736838 +1  -1.68598537 +1
 As    -2.51480922 +1   0.11210021 +1  -0.84050499 +1
 Al     2.86333362 +1   8.53816272 +1  -3.24877982 +1
 As    -0.31679192 +1   4.99890577 +1   0.51857370 +1
 Al     2.37132732 +1   0.08271188 +1  -2.75547006 +1
 As     1.02666875 +1   1.80572445 +1  -2.91542432 +1
 Al     7.29245833 +1   5.91232714 +1  -2.88679629 +1
 As     4.41102852 +1   9.48038046 +1  -3.61135781 +1
 Al     3.21050067 +1  -3.17457687 +1  -3.40072494 +1
 As    -1.90021679 +1  -2.17054861 +1  -5.61756066 +1
 Al     4.82578990 +1   4.23697087 +1  -4.42122976 +1
 As     2.69140865 +1   4.26950397 +1  -4.75949770 +1
 Al     6.89308707 +1  -3.62722034 +1  -8.95199761 +1
 As     4.68517438 +1  -3.44054005 +1  -9.33169850 +1
 Al    10.59101429 +1   3.40112405 +1 -11.34750185 +1
 As     8.49427570 +1   4.06856955 +1 -11.40121770 +1
 Al     2.67867276 +1   2.30994636 +1   2.40839923 +1
 As     2.03743011 +1   1.34937534 +1   4.31958424 +1
 Al     6.58914690 +1   7.81289695 +1  -0.13681862 +1
 As     5.67593860 +1   7.73651452 +1   1.86181306 +1
 Al     3.18670417 +1  -5.62831876 +1   1.25107862 +1
 As    -1.33989944 +1  -4.28326773 +1  -3.18448310 +1
 Al     4.94717616 +1   2.42456014 +1  -0.12447261 +1
 As     3.07176189 +1   3.39131550 +1   0.48587982 +1
 Al     8.44254446 +1  -2.07643566 +1  -3.52836646 +1
 As     4.10121803 +1  -1.39377629 +1  -2.56258393 +1
 Al    11.88811515 +1   5.91507131 +1  -1.21938050 +1
 As     7.00930370 +1   3.95948609 +1  -3.82810444 +1
 Al     7.07872475 +1  -5.09604865 +1  -4.10265768 +1
 As     2.62962857 +1  -5.26175214 +1  -4.22638171 +1
 Al    10.65652286 +1   0.46689716 +1  -3.49762723 +1
 As     9.01822582 +1  -0.31442707 +1  -4.75036305 +1
 Al     0.28086385 +1  -2.75123181 +1   6.32310801 +1
 As    -1.17621694 +1  -1.26773063 +1   7.14014482 +1
 Al     5.86575743 +1   3.77419254 +1   5.28134985 +1
 As     4.64675575 +1   2.30537288 +1   6.21459089 +1
 Al     5.41425271 +1  -4.06963304 +1   3.24634002 +1
 As     3.19845115 +1  -3.97220709 +1   2.60583109 +1
 Al     8.36119300 +1   4.28747886 +1   3.09348294 +1
 As     7.06094567 +1   5.54961256 +1   4.21906453 +1
 Al     5.22091679 +1  -8.43955021 +1  -0.27016559 +1
 As     2.82210045 +1  -7.61484777 +1  -0.24683670 +1
 Al     8.24525164 +1   2.33905907 +1   0.31444634 +1
 As     6.74779601 +1   1.56326500 +1  -1.13054033 +1
 Al    11.61743998 +1  -2.30795159 +1  -0.13276982 +1
 As     7.61768577 +1  -3.82920939 +1  -2.37438656 +1
 Al    14.02852583 +1   0.52175629 +1  -3.00746568 +1
 As    12.17209029 +1   1.47998746 +1  -2.22123616 +1
 Al     7.17394584 +1  -0.93452722 +1   9.17104906 +1
 As     5.28694088 +1  -0.73897907 +1   8.15166189 +1
 Al     9.70890231 +1   6.20800098 +1   7.88485646 +1
 As     9.01221159 +1   4.62686577 +1   9.29897315 +1
 Al     7.55056417 +1  -6.35977036 +1   4.10322427 +1
 As     1.35844388 +1  -4.42416469 +1   5.34211174 +1
 Al     8.12899494 +1   0.23205351 +1   5.24552966 +1
 As     5.46609612 +1   0.00012465 +1   5.83920232 +1
 Al    11.99256346 +1  -1.11267533 +1   3.08753873 +1
 As     7.53395214 +1  -4.14899307 +1   3.85962504 +1
 Al    16.55650407 +1   3.20180894 +1   3.21931185 +1
 As     9.80224581 +1   2.93843834 +1   1.85965859 +1
 Al    14.04547955 +1 -10.58529616 +1  -1.50616488 +1
 As     7.20962521 +1  -9.28659194 +1  -0.16838563 +1
 Al    16.84811638 +1  -4.42025313 +1  -1.89556501 +1
 As    11.85678195 +1  -0.15443986 +1   1.23806622 +1
 Tv     9.14457943 +1  12.21921555 +1   1.15162428 +1 
 Tv     7.03710293 +1  -4.94680372 +1 -12.72403738 +1 
 Tv     9.32372611 +1  -6.46391030 +1   9.92364428 +1