BiS12

Alexandria ALEX

Alex-ID: agm029318929 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BiS12

Alex-ID

agm029318929

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

982.47

Å³

晶胞参数 a

9.1919

晶胞参数 b

11.1568

晶胞参数 c

11.6053

α 角

84.36

β 角

76.02

γ 角

58.34

组成

元素组成（原子分数）

组成信息

化学式

BiS12

2.00 · 7.7%

24.00 · 92.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5804

eV/atom

校正后总能量

-121.9104

原始总能量

-105.9873

电子结构

间接带隙

0.9262

直接带隙

0.9657

费米能级态密度

-0.1840

总磁矩

0.0000

μB

其他信息

原型 ID

AB12_38_spg1

分解产物

BiS12

计算时间

2024-09-22 01:22:45.282049

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: agm029318929).

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 agm029318929
data_agm029318929
_cell_length_a     9.19190
_cell_length_b     11.15682
_cell_length_c     11.60534
_cell_angle_alpha  84.36204
_cell_angle_beta   76.02411
_cell_angle_gamma  58.34074
_cell_volume       982.46721
_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
  Bi1 Bi 0.87285 0.88721 0.34071 1.00000
  Bi2 Bi 0.15076 0.07105 0.74294 1.00000
  S1 S 0.57873 0.68536 0.23800 1.00000
  S2 S 0.24435 0.43726 0.66319 1.00000
  S3 S 0.65175 0.88356 0.02171 1.00000
  S4 S 0.94145 0.34945 0.78379 1.00000
  S5 S 0.37449 0.19333 0.45299 1.00000
  S6 S 0.90918 0.63511 0.35706 1.00000
  S7 S 0.75487 0.25949 0.15538 1.00000
  S8 S 0.61398 0.72926 0.79969 1.00000
  S9 S 0.40174 0.69771 0.85226 1.00000
  S10 S 0.57149 0.19557 0.16821 1.00000
  S11 S 0.08237 0.77997 0.13228 1.00000
  S12 S 0.96118 0.03573 0.95016 1.00000
  S13 S 0.92432 0.11927 0.61908 1.00000
  S14 S 0.11424 0.82052 0.45361 1.00000
  S15 S 0.13061 0.93392 0.05527 1.00000
  S16 S 0.54362 0.91757 0.87662 1.00000
  S17 S 0.93901 0.13215 0.24127 1.00000
  S18 S 0.65081 0.69092 0.39070 1.00000
  S19 S 0.45918 0.25978 0.56964 1.00000
  S20 S 0.93176 0.93375 0.60506 1.00000
  S21 S 0.35419 0.31064 0.30129 1.00000
  S22 S 0.24147 0.78347 0.73889 1.00000
  S23 S 0.13297 0.37642 0.81562 1.00000
  S24 S 0.47603 0.88896 0.17457 1.00000

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