In2Bi4S9

Alexandria ALEX

Alex-ID: agm005643113 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

In2Bi4S9

Alex-ID

agm005643113

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

789.87

Å³

晶胞参数 a

6.9780

晶胞参数 b

6.9784

晶胞参数 c

18.7298

α 角

89.99

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

In2Bi4S9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0525

eV/atom

形成能

-0.7662

eV/atom

校正后总能量

-139.4071

原始总能量

-127.4648

电子结构

间接带隙

0.6525

直接带隙

0.6525

费米能级态密度

-0.0496

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

In2S3 Bi2S3

计算时间

2023-06-17 00:10:56.338896

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: agm005643113).

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 agm005643113
data_agm005643113
_cell_length_a     6.97804
_cell_length_b     6.97843
_cell_length_c     18.72984
_cell_angle_alpha  89.99254
_cell_angle_beta   90.00107
_cell_angle_gamma  60.00063
_cell_volume       789.87468
_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
  In1 In 0.99967 0.00005 0.34947 1.00000
  In2 In 0.99972 0.99999 0.15047 1.00000
  In3 In 0.00033 0.99995 0.65053 1.00000
  In4 In 0.00028 0.00001 0.84953 1.00000
  Bi1 Bi 0.33345 0.33333 0.98164 1.00000
  Bi2 Bi 0.33320 0.33336 0.48168 1.00000
  Bi3 Bi 0.66655 0.66667 0.01836 1.00000
  Bi4 Bi 0.33286 0.33343 0.18649 1.00000
  Bi5 Bi 0.66680 0.66664 0.51832 1.00000
  Bi6 Bi 0.66624 0.66665 0.31353 1.00000
  Bi7 Bi 0.33376 0.33335 0.68647 1.00000
  Bi8 Bi 0.66714 0.66657 0.81351 1.00000
  S1 S 0.00049 0.28202 0.75006 1.00000
  S2 S 0.28246 0.71787 0.74999 1.00000
  S3 S 0.71834 0.00003 0.75003 1.00000
  S4 S 0.99951 0.71798 0.24994 1.00000
  S5 S 0.71754 0.28213 0.25001 1.00000
  S6 S 0.28166 0.99997 0.24997 1.00000
  S7 S 0.68228 0.96573 0.41422 1.00000
  S8 S 0.96551 0.35182 0.41428 1.00000
  S9 S 0.35147 0.68281 0.41435 1.00000
  S10 S 0.64796 0.03441 0.08576 1.00000
  S11 S 0.31726 0.64814 0.08570 1.00000
  S12 S 0.03440 0.31717 0.08563 1.00000
  S13 S 0.31772 0.03427 0.58578 1.00000
  S14 S 0.03449 0.64818 0.58572 1.00000
  S15 S 0.64853 0.31719 0.58565 1.00000
  S16 S 0.35204 0.96559 0.91424 1.00000
  S17 S 0.68274 0.35186 0.91430 1.00000
  S18 S 0.96560 0.68283 0.91437 1.00000

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