1054 Arsenic (As) (ICSD 609832) orthorhombic
(Previous) Arsenic (As) (ICSD 16516) hexagonal
(Back) Elements:
As 1
(Z = 72)
(Periodic Table)
(Next) Boron arsenide (BAs)-Sphalerite
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.47 11.00 3.65 90.00 90.00 90.00 179.47 5.546 30.1 calc'd using PM7
PM7: 5.13 10.20 3.84 89.39 90.00 90.44 200.79 4.957 -21.3 calc'd using PM7 (ref: 0.0)
PM6: 4.88 10.02 3.76 86.13 89.98 90.32 183.28 5.430 -11.7 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,1,3) GNORM=4
Arsenic (As) (ICSD 609832) orthorhombic
h=0 hr=element
As 0.17249630 +1 0.42566617 +1 0.68341018 +1
As -2.33416770 +1 0.45522317 +1 0.70959173 +1
As 0.81232552 +1 -0.08082210 +1 3.04762716 +1
As -0.91948597 +1 1.10528323 +1 4.41909960 +1
As -4.51209159 +1 0.23556047 +1 3.49312767 +1
As 2.35431965 +1 -2.27229158 +1 0.41504379 +1
As -3.85592053 +1 2.64613317 +1 3.35762251 +1
As 3.77427424 +1 1.27647684 +1 1.61011485 +1
As -1.87919473 +1 -2.63299700 +1 -2.88844328 +1
As -4.38528547 +1 -2.59773966 +1 -2.85217499 +1
As -1.23849394 +1 -3.13779537 +1 -0.52389864 +1
As -2.98029143 +1 -1.95672571 +1 0.84223356 +1
As -6.56763127 +1 -2.81475019 +1 -0.08025514 +1
As 0.29973146 +1 -5.32474852 +1 -3.15396800 +1
As -5.92330196 +1 -0.40066819 +1 -0.20653111 +1
As 1.70920856 +1 -1.77090128 +1 -1.94870451 +1
As -3.93115408 +1 -5.68715784 +1 -6.44851863 +1
As -6.43817675 +1 -5.65353517 +1 -6.41598231 +1
As -3.29517461 +1 -6.19001274 +1 -4.08188107 +1
As -5.03952094 +1 -5.00906097 +1 -2.71941239 +1
As -8.63639639 +1 -5.86888443 +1 -3.63841079 +1
As -1.76968967 +1 -8.38800814 +1 -6.72105494 +1
As -7.99085170 +1 -3.45678809 +1 -3.76835023 +1
As -0.35589977 +1 -4.82036870 +1 -5.51498697 +1
As 0.17272545 +1 3.33952297 +1 -1.81465049 +1
As -2.33394523 +1 3.37002697 +1 -1.78742132 +1
As 0.82363619 +1 2.83684794 +1 0.54761308 +1
As -0.91354996 +1 4.01690423 +1 1.92085988 +1
As -4.50632064 +1 3.14890014 +1 0.99385918 +1
As 2.35955657 +1 0.64076663 +1 -2.08959863 +1
As -3.85166162 +1 5.56001639 +1 0.85206794 +1
As 3.77916410 +1 4.18703727 +1 -0.89175162 +1
As -1.88028024 +1 0.28058520 +1 -5.38517263 +1
As -4.38675742 +1 0.31677342 +1 -5.35025739 +1
As -1.23382818 +1 -0.21945667 +1 -3.02144293 +1
As -2.97862478 +1 0.95573522 +1 -1.65497119 +1
As -6.56216617 +1 0.10171087 +1 -2.57267335 +1
As 0.30428308 +1 -2.41140868 +1 -5.65766715 +1
As -5.91756210 +1 2.51536162 +1 -2.71306557 +1
As 1.71371382 +1 1.14281625 +1 -4.45382664 +1
As -3.93096375 +1 -2.77195642 +1 -8.94542867 +1
As -6.43839260 +1 -2.74041795 +1 -8.91381756 +1
As -3.28852335 +1 -3.27223517 +1 -6.58019495 +1
As -5.03425597 +1 -2.09678214 +1 -5.21534005 +1
As -8.62937182 +1 -2.95482611 +1 -6.13374724 +1
As -1.76350027 +1 -5.47670987 +1 -9.22336150 +1
As -7.98537819 +1 -0.54232378 +1 -6.27386854 +1
As -0.35180814 +1 -1.90815873 +1 -8.01904701 +1
As 0.17571446 +1 6.25044222 +1 -4.31546395 +1
As -2.33054346 +1 6.28259421 +1 -4.29044166 +1
As 0.82436491 +1 5.75011510 +1 -1.95273296 +1
As -0.90988208 +1 6.93095855 +1 -0.57839398 +1
As -4.50839028 +1 6.06316457 +1 -1.50920154 +1
As 2.35750155 +1 3.55648840 +1 -4.59164374 +1
As -3.84538383 +1 8.47240370 +1 -1.64259848 +1
As 3.78336693 +1 7.10546635 +1 -3.39149248 +1
As -1.87522967 +1 3.19292111 +1 -7.88535645 +1
As -4.38139349 +1 3.22989663 +1 -7.85305250 +1
As -1.22777831 +1 2.69208760 +1 -5.52089182 +1
As -2.97087901 +1 3.86906692 +1 -4.15407694 +1
As -6.56352349 +1 3.01238448 +1 -5.07823265 +1
As 0.30364608 +1 0.50283243 +1 -8.15744442 +1
As -5.91175790 +1 5.42345678 +1 -5.21379165 +1
As 1.72041793 +1 4.05648227 +1 -6.95869652 +1
As -3.93166800 +1 0.13999553 +1 -11.44559072 +1
As -6.43849407 +1 0.17547421 +1 -11.41519220 +1
As -3.28489181 +1 -0.35879399 +1 -9.08070962 +1
As -5.03003408 +1 0.81775756 +1 -7.71552650 +1
As -8.63156524 +1 -0.04317641 +1 -8.63770334 +1
As -1.76525484 +1 -2.56395044 +1 -11.72130824 +1
As -7.97914689 +1 2.36694057 +1 -8.77356303 +1
As -0.34295914 +1 1.00683569 +1 -10.52105391 +1
Tv -6.17663338 +1 -9.16777340 +1 -10.69939787 +1
Tv 9.37258073 +1 -2.54855357 +1 -3.11311815 +1
Tv 0.01927291 +1 8.74061690 +1 -7.50040751 +1
Optimized PM6 data set:
PM6 MERS=(3,1,3) GNORM=4
Arsenic (As) (ICSD 609832) orthorhombic
As 0.09392549 +1 0.20087177 +1 0.48596033 +1
As -2.34271668 +1 0.39470919 +1 0.51068521 +1
As 0.63038618 +1 -0.32217232 +1 2.82907357 +1
As -1.08153826 +1 0.96626670 +1 4.01353690 +1
As -4.58542403 +1 0.00831594 +1 3.37911665 +1
As 2.14912374 +1 -2.20849907 +1 0.14385211 +1
As -3.84463062 +1 2.34357507 +1 3.16251671 +1
As 3.60539780 +1 1.09616915 +1 1.20080796 +1
As -1.89050081 +1 -2.67662133 +1 -2.89128824 +1
As -4.32650514 +1 -2.47553448 +1 -2.85809015 +1
As -1.36126464 +1 -3.19901237 +1 -0.54727961 +1
As -3.09397151 +1 -1.92382105 +1 0.61765294 +1
As -6.57815201 +1 -2.86997837 +1 0.00078279 +1
As 0.15682519 +1 -5.08250065 +1 -3.22928270 +1
As -5.84185664 +1 -0.53463390 +1 -0.21657737 +1
As 1.59356914 +1 -1.79178365 +1 -2.19346682 +1
As -3.87032033 +1 -5.55243520 +1 -6.26706801 +1
As -6.31027277 +1 -5.38289005 +1 -6.26815564 +1
As -3.35955294 +1 -6.06837074 +1 -3.91712265 +1
As -5.08810391 +1 -4.79055036 +1 -2.74885920 +1
As -8.55541809 +1 -5.74838999 +1 -3.37712196 +1
As -1.82438699 +1 -7.98710058 +1 -6.63406500 +1
As -7.83528546 +1 -3.40637775 +1 -3.58702047 +1
As -0.40216313 +1 -4.66422962 +1 -5.56604126 +1
As 0.09842378 +1 3.07191433 +1 -1.98463638 +1
As -2.33875325 +1 3.22651429 +1 -1.92985110 +1
As 0.75965974 +1 2.56094469 +1 0.31979408 +1
As -0.95634404 +1 3.75109297 +1 1.59068608 +1
As -4.47189856 +1 2.87078903 +1 0.84639711 +1
As 2.26110356 +1 0.55551603 +1 -2.30170632 +1
As -3.82978749 +1 5.23230400 +1 0.71354289 +1
As 3.62258357 +1 3.94816920 +1 -1.21431881 +1
As -1.88520639 +1 0.19459114 +1 -5.36138740 +1
As -4.32157488 +1 0.35622661 +1 -5.29884749 +1
As -1.23413061 +1 -0.31444204 +1 -3.05450426 +1
As -2.97152999 +1 0.86262578 +1 -1.80362246 +1
As -6.46456473 +1 -0.00753810 +1 -2.53291301 +1
As 0.26886090 +1 -2.31750153 +1 -5.67498528 +1
As -5.82710030 +1 2.35398427 +1 -2.66571047 +1
As 1.61110345 +1 1.06029780 +1 -4.60815606 +1
As -3.86704930 +1 -2.68115588 +1 -8.73752577 +1
As -6.30737214 +1 -2.55178378 +1 -8.70875556 +1
As -3.23227791 +1 -3.18459468 +1 -6.42437507 +1
As -4.96473117 +1 -2.00474363 +1 -5.16973941 +1
As -8.43988891 +1 -2.88595465 +1 -5.91057136 +1
As -1.71069275 +1 -5.22284451 +1 -9.08033740 +1
As -7.81989140 +1 -0.51855220 +1 -6.03730612 +1
As -0.38401705 +1 -1.81322915 +1 -7.98117767 +1
As 0.19546834 +1 5.84065223 +1 -4.42827956 +1
As -2.23841638 +1 6.09222365 +1 -4.46163178 +1
As 0.77058863 +1 5.41990939 +1 -2.09484792 +1
As -0.94840300 +1 6.63888281 +1 -0.85335687 +1
As -4.47488868 +1 5.70638644 +1 -1.59532102 +1
As 2.25764297 +1 3.42430327 +1 -4.76725670 +1
As -3.71738159 +1 8.02259847 +1 -1.70261946 +1
As 3.73692606 +1 6.83696296 +1 -3.71677833 +1
As -1.78971905 +1 2.96211465 +1 -7.80471081 +1
As -4.22273982 +1 3.22208529 +1 -7.82988156 +1
As -1.22319472 +1 2.54462394 +1 -5.46977580 +1
As -2.96271946 +1 3.75083465 +1 -4.24755846 +1
As -6.46827330 +1 2.82821646 +1 -4.97430890 +1
As 0.26493251 +1 0.55054710 +1 -8.14111320 +1
As -5.71606809 +1 5.14482256 +1 -5.08132343 +1
As 1.72527037 +1 3.95062303 +1 -7.10947132 +1
As -3.77157996 +1 0.08531558 +1 -11.18148482 +1
As -6.20798383 +1 0.31420465 +1 -11.23907605 +1
As -3.22207792 +1 -0.32581081 +1 -8.84068733 +1
As -4.95592505 +1 0.88370277 +1 -7.61346613 +1
As -8.44515975 +1 -0.05093528 +1 -8.35268515 +1
As -1.71586832 +1 -2.35362476 +1 -11.54615715 +1
As -7.70838846 +1 2.27197034 +1 -8.45457200 +1
As -0.26900795 +1 1.07717288 +1 -10.48330123 +1
Tv -5.98128777 +1 -8.67065974 +1 -10.17770748 +1
Tv 9.16507954 +1 -2.44116569 +1 -3.22479385 +1
Tv 0.45494986 +1 8.43447428 +1 -7.45727984 +1