Gallium triiodide (GaI3) (ICSD 413457)

Time stamp: Thu Mar 11 08:55:57 2021 Gallium triiodide (GaI3) (ICSD 413457)

1763 Gallium triiodide (GaI3) (ICSD 413457)

(Previous) hexakis(Urea)-vanadium tris(iodide) (HURVTI01)
(Back) Elements: Ga 1 I 3 (Z = 8) (Periodic Table)
(Next) Tri-iodo-methyl-germanium (CUDKIV)

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.84   6.08   9.58  90.00 107.78  90.00    657.35  4.552          -46.8 calc'd using PM7
                                       PM7:    11.72   5.93   9.44  89.79 107.90  90.07    624.57  4.790          -47.7 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.74   5.23   9.01  89.74 104.29  90.02    489.94  6.107          -54.3 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 25 2021 @ 20:54:36 Feb 23 2021 @ 19:34:44 ARC file Feb 28 2021 @ 19:51:24

For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

Optimized PM7 data set: MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Gallium triiodide (GaI3) (ICSD 413457) h=-57.1 hr=crc Ga 0.01021587 +1 -0.0548708 +1 -0.0790766 +1 Ga -4.18363266 +1 -1.8689248 +1 5.9639912 +1 Ga -2.94706570 +1 2.0229028 +1 0.8358199 +1 Ga -1.19848632 +1 -3.9419240 +1 5.0859986 +1 I 0.88163115 +1 0.0981363 +1 -2.4203109 +1 I -6.45272354 +1 -2.8224407 +1 5.5293931 +1 I -3.82808724 +1 1.8822667 +1 3.1707375 +1 I 1.07406441 +1 -3.0045536 +1 5.5307145 +1 I 0.97178836 +1 -1.5457717 +1 1.6827681 +1 I -3.77096886 +1 0.3995217 +1 6.9340896 +1 I -3.89202486 +1 3.5155224 +1 -0.9320654 +1 I -1.62417308 +1 -6.2161006 +1 4.1335511 +1 I -2.64532310 +1 -0.4381517 +1 -0.1773058 +1 I -2.68390815 +1 -2.1504353 +1 3.7531567 +1 I -0.29156728 +1 2.4030223 +1 0.9450481 +1 I -5.28106819 +1 -5.1212406 +1 2.1651912 +1 Ga -2.57119895 +1 -1.5216522 +1 -5.1931872 +1 Ga -6.77334070 +1 -3.3356881 +1 0.8323695 +1 Ga -5.52836009 +1 0.5627922 +1 -4.2714456 +1 Ga -3.78538483 +1 -5.4071128 +1 -0.0457039 +1 I -1.70500309 +1 -1.3664104 +1 -7.5365491 +1 I -9.04232286 +1 -4.2839991 +1 0.3852078 +1 I -6.40950563 +1 0.4127581 +1 -1.9379014 +1 I -1.51061876 +1 -4.4680868 +1 0.4041148 +1 I -1.61241811 +1 -3.0219499 +1 -3.4385543 +1 I -6.35542711 +1 -1.0718252 +1 1.8091520 +1 I -6.47769681 +1 2.0492738 +1 -6.0439892 +1 I -4.20902549 +1 -7.6758785 +1 -1.0101032 +1 I -5.22802399 +1 -1.8983601 +1 -5.2905167 +1 I -5.27101216 +1 -3.6176765 +1 -1.3772196 +1 I -2.87109882 +1 0.9375466 +1 -4.1728581 +1 I -7.86135156 +1 -6.5896564 +1 -2.9711519 +1 Tv 5.01637677 +1 9.2634201 +1 -5.1489332 +1 Tv -5.16078699 +1 -2.9284655 +1 -10.2656419 +1 Tv 5.86450577 +1 -7.3458350 +1 -0.8921345 +1

Optimized PM6_D3H4 data set: MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Gallium triiodide (GaI3) (ICSD 413457) (PM6-D3H4) Ga -0.07244588 +1 -0.3043003 +1 -0.2014535 +1 Ga -4.39801944 +1 -1.8102660 +1 5.4487326 +1 Ga -3.23166097 +1 1.6803994 +1 0.7529397 +1 Ga -1.29446533 +1 -3.8162458 +1 4.3305959 +1 I 0.71481332 +1 -0.0615447 +1 -2.5785083 +1 I -6.62260343 +1 -2.8599448 +1 4.9247883 +1 I -3.99500429 +1 1.4438060 +1 3.1395450 +1 I 0.93203326 +1 -2.7693540 +1 4.8713550 +1 I 0.82275971 +1 -1.9551299 +1 1.4547467 +1 I -4.04697622 +1 0.5409248 +1 6.2455301 +1 I -4.10397417 +1 3.3591747 +1 -0.8862203 +1 I -1.64366658 +1 -6.1754996 +1 3.5596280 +1 I -2.79882441 +1 -0.7447437 +1 -0.3251266 +1 I -2.87365642 +1 -2.0171773 +1 3.1312896 +1 I -0.50214429 +1 2.1281204 +1 0.8491656 +1 I -5.08045909 +1 -4.8880847 +1 2.1615575 +1 Ga -2.31347085 +1 -1.5755977 +1 -4.7678451 +1 Ga -6.67189797 +1 -3.1090625 +1 0.9320509 +1 Ga -5.50629172 +1 0.3770206 +1 -3.8174031 +1 Ga -3.58849879 +1 -5.1461813 +1 -0.1627431 +1 I -1.57429537 +1 -1.3612719 +1 -7.1631716 +1 I -8.90038117 +1 -4.1731698 +1 0.4530197 +1 I -6.25915530 +1 0.1752138 +1 -1.4231301 +1 I -1.36457636 +1 -4.0790077 +1 0.3184753 +1 I -1.41858913 +1 -3.2432381 +1 -3.1284633 +1 I -6.33854588 +1 -0.7453568 +1 1.6899275 +1 I -6.38810417 +1 2.0254565 +1 -5.4834449 +1 I -3.93253630 +1 -7.5090739 +1 -0.9199565 +1 I -5.04892981 +1 -2.0643174 +1 -4.8141638 +1 I -5.18681280 +1 -3.3700296 +1 -1.3883129 +1 I -2.76859208 +1 0.8557193 +1 -3.7307343 +1 I -7.39563289 +1 -6.2232638 +1 -2.3939434 +1 Tv 4.72826383 +1 8.3636661 +1 -4.7934711 +1 Tv -4.56370650 +1 -2.6031596 +1 -9.0356369 +1 Tv 5.85363954 +1 -6.7681201 +1 -1.0541466 +1