GaSi6BiH54C18(NCl)4

Alexandria ALEX

Alex-ID: agm005233192 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

GaSi6BiH54C18(NCl)4

Alex-ID

agm005233192

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,084.81

Å³

晶胞参数 a

9.7212

晶胞参数 b

10.1298

晶胞参数 c

12.5571

α 角

72.00

β 角

67.70

γ 角

87.21

组成

元素组成（原子分数）

组成信息

化学式

GaSi6BiH54C18(NCl)4

1.00 · 1.1%

6.00 · 6.8%

1.00 · 1.1%

54.00 · 61.4%

18.00 · 20.5%

4.00 · 4.5%

能量与稳定性

凸包上方能量

0.1151

eV/atom

形成能

-0.3874

eV/atom

校正后总能量

-451.3369

原始总能量

-451.3368

电子结构

间接带隙

1.4894

直接带隙

1.4919

费米能级态密度

-0.0010

总磁矩

0.0019

μB

其他信息

原型 ID

ABC4D4E6F18G54_0_spg1

分解产物

H4C SiNCl GaCl2 SiC Si3N4 C Bi

计算时间

2024-10-19 02:31:22

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233192).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005233192
data_agm005233192
_cell_length_a     9.72123
_cell_length_b     10.12983
_cell_length_c     12.55714
_cell_angle_alpha  72.00453
_cell_angle_beta   67.70115
_cell_angle_gamma  87.21137
_cell_volume       1084.80709
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.99210 0.67907 0.21722 1.00000
  Si1 Si 0.55217 0.22681 0.86869 1.00000
  Si2 Si 0.35933 0.56863 0.81247 1.00000
  Si3 Si 0.65513 0.60682 0.85981 1.00000
  Si4 Si 0.54924 0.08768 0.26803 1.00000
  Si5 Si 0.27792 0.29087 0.46791 1.00000
  Si6 Si 0.11472 0.07283 0.40963 1.00000
  Bi1 Bi 0.35740 0.35998 0.12450 1.00000
  H1 H 0.37972 0.03696 0.04700 1.00000
  H2 H 0.43559 0.99430 0.91185 1.00000
  H3 H 0.29549 0.11166 0.94158 1.00000
  H4 H 0.82838 0.23263 0.81831 1.00000
  H5 H 0.75118 0.06824 0.83660 1.00000
  H6 H 0.73336 0.11419 0.96573 1.00000
  H7 H 0.47667 0.31542 0.69002 1.00000
  H8 H 0.63301 0.21478 0.66308 1.00000
  H9 H 0.65694 0.39053 0.65446 1.00000
  H10 H 0.24090 0.32884 0.86220 1.00000
  H11 H 0.12384 0.46460 0.83589 1.00000
  H12 H 0.14251 0.40596 0.97688 1.00000
  H13 H 0.52384 0.70396 0.59908 1.00000
  H14 H 0.34117 0.66374 0.61357 1.00000
  H15 H 0.47324 0.53586 0.60515 1.00000
  H16 H 0.27526 0.72397 0.94522 1.00000
  H17 H 0.16578 0.73217 0.85928 1.00000
  H18 H 0.34397 0.82362 0.78889 1.00000
  H19 H 0.84974 0.43404 0.84254 1.00000
  H20 H 0.92777 0.60840 0.76701 1.00000
  H21 H 0.84606 0.52566 0.69727 1.00000
  H22 H 0.66431 0.79783 0.67216 1.00000
  H23 H 0.75964 0.84703 0.75101 1.00000
  H24 H 0.56242 0.84533 0.80471 1.00000
  H25 H 0.54004 0.65280 0.05976 1.00000
  H26 H 0.73697 0.67682 0.00029 1.00000
  H27 H 0.65221 0.50708 0.07237 1.00000
  H28 H 0.42792 0.86813 0.27751 1.00000
  H29 H 0.62537 0.86734 0.22734 1.00000
  H30 H 0.54262 0.96156 0.12620 1.00000
  H31 H 0.71508 0.26071 0.07270 1.00000
  H32 H 0.81823 0.13575 0.13789 1.00000
  H33 H 0.75082 0.27513 0.19740 1.00000
  H34 H 0.57893 0.10522 0.45426 1.00000
  H35 H 0.64502 0.95144 0.41797 1.00000
  H36 H 0.45093 0.96182 0.49184 1.00000
  H37 H 0.55975 0.33856 0.37099 1.00000
  H38 H 0.46869 0.45419 0.45189 1.00000
  H39 H 0.46833 0.47812 0.30695 1.00000
  H40 H 0.15146 0.09938 0.66347 1.00000
  H41 H 0.24500 0.22948 0.68328 1.00000
  H42 H 0.34784 0.10255 0.62127 1.00000
  H43 H 0.12693 0.48503 0.40562 1.00000
  H44 H 0.14926 0.47919 0.54033 1.00000
  H45 H 0.01489 0.36225 0.54602 1.00000
  H46 H 0.07293 0.17325 0.21548 1.00000
  H47 H 0.99308 0.00083 0.29562 1.00000
  H48 H 0.18633 0.02845 0.20903 1.00000
  H49 H 0.24785 0.85354 0.44505 1.00000
  H50 H 0.05173 0.81979 0.51198 1.00000
  H51 H 0.14538 0.88862 0.58328 1.00000
  H52 H 0.93768 0.12811 0.59558 1.00000
  H53 H 0.84681 0.05184 0.52802 1.00000
  H54 H 0.91129 0.23115 0.46200 1.00000
  C1 C 0.40169 0.08050 0.94995 1.00000
  C2 C 0.73274 0.15538 0.87432 1.00000
  C3 C 0.58130 0.29554 0.70420 1.00000
  C4 C 0.20441 0.42734 0.87883 1.00000
  C5 C 0.43270 0.62142 0.64218 1.00000
  C6 C 0.28078 0.72651 0.85562 1.00000
  C7 C 0.83536 0.53550 0.78478 1.00000
  C8 C 0.65801 0.79085 0.76296 1.00000
  C9 C 0.64283 0.60951 0.01237 1.00000
  C10 C 0.53319 0.93254 0.22054 1.00000
  C11 C 0.72378 0.20080 0.15898 1.00000
  C12 C 0.55455 0.02213 0.42346 1.00000
  C13 C 0.46114 0.39811 0.39168 1.00000
  C14 C 0.25451 0.16824 0.62238 1.00000
  C15 C 0.12709 0.41427 0.49168 1.00000
  C16 C 0.09273 0.07015 0.26824 1.00000
  C17 C 0.14386 0.89234 0.49526 1.00000
  C18 C 0.93740 0.12790 0.50826 1.00000
  N1 N 0.49386 0.35911 0.94065 1.00000
  N2 N 0.49837 0.50609 0.87524 1.00000
  N3 N 0.39824 0.19658 0.26576 1.00000
  N4 N 0.26621 0.19565 0.37114 1.00000
  Cl1 Cl 0.84826 0.69308 0.39673 1.00000
  Cl2 Cl 0.93924 0.83525 0.07553 1.00000
  Cl3 Cl 0.96308 0.46637 0.20936 1.00000
  Cl4 Cl 0.23009 0.71031 0.18731 1.00000

获取直接链接