1053 Arsenic (As) (ICSD 16516) hexagonal
(Previous) catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
(Back) Elements:
As 1
(Z = 54)
(Periodic Table)
(Next) Arsenic (As) (ICSD 609832) orthorhombic
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.44 3.76 3.76 120.00 90.00 90.00 127.82 5.840 23.3 calc'd using PM7
PM7: 10.34 3.94 3.94 120.04 90.32 89.64 138.81 5.377 -25.9 calc'd using PM7 (ref: 0.0)
PM6: 10.12 3.81 3.80 120.07 90.18 89.97 126.78 5.888 -16.8 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=(1,3,3) GNORM=4
Arsenic (As) (ICSD 16516) hexagonal
h=0 hr=element
As -0.07168592 +1 -0.66903324 +1 0.24284992 +1
As -4.71299454 +1 -0.16349706 +1 -0.63454748 +1
As -6.99799121 +1 -0.76253429 +1 -1.64976653 +1
As -1.26827265 +1 -1.79670836 +1 -1.69925074 +1
As -3.52484725 +1 -2.41377911 +1 -0.64951946 +1
As 2.20913036 +1 -1.85178789 +1 0.21825302 +1
As 0.00209335 +1 -0.66278801 +1 4.18003128 +1
As -4.64402034 +1 -0.16038478 +1 3.30465415 +1
As -6.93152831 +1 -0.76575242 +1 2.28907384 +1
As -1.20111533 +1 -1.80131745 +1 2.24644712 +1
As -3.45669769 +1 -2.41139342 +1 3.29032991 +1
As 2.28046157 +1 -1.85257021 +1 4.16231299 +1
As 0.06545534 +1 -0.65675001 +1 8.11931978 +1
As -4.57565559 +1 -0.15748754 +1 7.24220786 +1
As -6.85852479 +1 -0.75916777 +1 6.22675221 +1
As -1.13020155 +1 -1.79353490 +1 6.18212160 +1
As -3.38637929 +1 -2.40763647 +1 7.22847482 +1
As 2.34805602 +1 -1.84735130 +1 8.09514057 +1
As -0.12987326 +1 2.73847769 +1 -1.72535566 +1
As -4.77486235 +1 3.24168838 +1 -2.60382662 +1
As -7.05765464 +1 2.64371565 +1 -3.61917194 +1
As -1.32401856 +1 1.60897225 +1 -3.66747303 +1
As -3.58080476 +1 0.99413188 +1 -2.62145773 +1
As 2.15129911 +1 1.55367142 +1 -1.75009964 +1
As -0.05623276 +1 2.74210241 +1 2.21192735 +1
As -4.70267428 +1 3.24504114 +1 1.33437927 +1
As -6.98847781 +1 2.64049406 +1 0.31993626 +1
As -1.25753250 +1 1.60416923 +1 0.27690247 +1
As -3.51327897 +1 0.99505412 +1 1.31722042 +1
As 2.22292006 +1 1.55329929 +1 2.19022680 +1
As 0.00745165 +1 2.75075125 +1 6.15273788 +1
As -4.63510440 +1 3.24519284 +1 5.27222552 +1
As -6.91936315 +1 2.64593474 +1 4.25816113 +1
As -1.18596372 +1 1.61095944 +1 4.21445270 +1
As -3.44227843 +1 0.99743856 +1 5.25457942 +1
As 2.28805543 +1 1.55776615 +1 6.12779913 +1
As -0.18728449 +1 6.14350562 +1 -3.69339946 +1
As -4.83235503 +1 6.64814687 +1 -4.57292304 +1
As -7.11568195 +1 6.04819253 +1 -5.58903079 +1
As -1.38411856 +1 5.01599726 +1 -5.63456018 +1
As -3.64208147 +1 4.39823674 +1 -4.59010517 +1
As 2.09152288 +1 4.96036408 +1 -3.71898387 +1
As -0.11698258 +1 6.14833967 +1 0.24142224 +1
As -4.76002579 +1 6.64997930 +1 -0.63394209 +1
As -7.04578007 +1 6.04487298 +1 -1.64925146 +1
As -1.31852330 +1 5.01012895 +1 -1.69280647 +1
As -3.57314388 +1 4.39927530 +1 -0.65387687 +1
As 2.16267276 +1 4.95899854 +1 0.22058211 +1
As -0.05181500 +1 6.15478398 +1 4.18179428 +1
As -4.69454935 +1 6.65123667 +1 3.30182700 +1
As -6.97776599 +1 6.05078868 +1 2.28771924 +1
As -1.24531637 +1 5.01536980 +1 2.24408610 +1
As -3.50218114 +1 4.40273008 +1 3.28512786 +1
As 2.22950622 +1 4.96455006 +1 4.15789726 +1
Tv 10.34290470 +1 0.04618518 +1 -0.10654437 +1
Tv 0.19580063 +1 0.00581418 +1 11.81687406 +1
Tv -0.17252947 +1 10.21692196 +1 -5.91246682 +1
Optimized PM6 data set:
PM6 MERS=(1,3,3) GNORM=4
Arsenic (As) (ICSD 16516) hexagonal
As -0.13530329 +1 -0.00336636 +1 -0.01121275 +1
As -4.61396689 +1 -0.01929027 +1 -0.01182857 +1
As -6.88748309 +1 -1.12008764 +1 -1.90517729 +1
As -1.23780284 +1 -1.11212538 +1 -1.90617393 +1
As -3.50273775 +1 -2.20729570 +1 -0.01851577 +1
As 2.14575851 +1 -2.22094008 +1 -0.01474840 +1
As -0.13037501 +1 -0.01419424 +1 3.79744084 +1
As -4.60768885 +1 -0.02752470 +1 3.79554070 +1
As -6.88026184 +1 -1.12066886 +1 1.89598034 +1
As -1.22848801 +1 -1.10781747 +1 1.89201145 +1
As -3.49396092 +1 -2.21493909 +1 3.78896845 +1
As 2.14945212 +1 -2.21336493 +1 3.78800590 +1
As -0.12533991 +1 -0.01646247 +1 7.60370789 +1
As -4.60073412 +1 -0.02691496 +1 7.59710717 +1
As -6.87556011 +1 -1.11828524 +1 5.70144823 +1
As -1.22369800 +1 -1.12086576 +1 5.70283808 +1
As -3.49001250 +1 -2.21619965 +1 7.59195863 +1
As 2.15467021 +1 -2.21189658 +1 7.59476380 +1
As -0.15170055 +1 3.28500869 +1 -1.92348420 +1
As -4.62931909 +1 3.26870879 +1 -1.92642051 +1
As -6.90064171 +1 2.17232037 +1 -3.80784026 +1
As -1.25445374 +1 2.17831228 +1 -3.81728751 +1
As -3.51973625 +1 1.07979700 +1 -1.91808886 +1
As 2.12924728 +1 1.07855075 +1 -1.91523869 +1
As -0.14668782 +1 3.27676041 +1 1.88921972 +1
As -4.62360395 +1 3.26241033 +1 1.88143102 +1
As -6.89231073 +1 2.17652716 +1 -0.00459339 +1
As -1.24499239 +1 2.18586292 +1 -0.01740763 +1
As -3.51194543 +1 1.07436644 +1 1.89162518 +1
As 2.13572281 +1 1.07923184 +1 1.88373636 +1
As -0.14207240 +1 3.27477842 +1 5.69244829 +1
As -4.61578711 +1 3.26456570 +1 5.68401429 +1
As -6.88745455 +1 2.17298771 +1 3.79720717 +1
As -1.24149266 +1 2.17197672 +1 3.79211129 +1
As -3.50593175 +1 1.07493344 +1 5.69347912 +1
As 2.14184536 +1 1.08055818 +1 5.68967302 +1
As -0.17039184 +1 6.57723478 +1 -3.82840835 +1
As -4.64347172 +1 6.56620975 +1 -3.82506517 +1
As -6.91565886 +1 5.45994593 +1 -5.71770224 +1
As -1.27286277 +1 5.46939642 +1 -5.72338843 +1
As -3.53713339 +1 4.37317243 +1 -3.83105730 +1
As 2.11366142 +1 4.36930403 +1 -3.82350144 +1
As -0.16732528 +1 6.56639178 +1 -0.01594620 +1
As -4.63958965 +1 6.55540235 +1 -0.02088847 +1
As -6.91003275 +1 5.46749974 +1 -1.91265967 +1
As -1.26395914 +1 5.47375706 +1 -1.92296597 +1
As -3.53001655 +1 4.36524363 +1 -0.02308408 +1
As 2.11926400 +1 4.37456950 +1 -0.02118947 +1
As -0.16000269 +1 6.56865128 +1 3.79023086 +1
As -4.63281681 +1 6.55799155 +1 3.78225215 +1
As -6.90687537 +1 5.46853589 +1 1.89266346 +1
As -1.25909359 +1 5.46465301 +1 1.89071650 +1
As -3.52401199 +1 4.36813110 +1 3.77933108 +1
As 2.12399554 +1 4.36898190 +1 3.78274518 +1
Tv 10.12297169 +1 0.00855422 +1 -0.01236167 +1
Tv 0.01938140 +1 -0.00518722 +1 11.41551391 +1
Tv -0.05053316 +1 9.87611268 +1 -5.71253665 +1