Bi4(SeS)3

Alexandria ALEX

Alex-ID: agm009296644 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Bi4(SeS)3

Alex-ID

agm009296644

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

580.67

Å³

晶胞参数 a

4.0787

晶胞参数 b

11.3650

晶胞参数 c

12.5266

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Bi4(SeS)3

8.00 · 40.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0263

eV/atom

形成能

-0.5534

eV/atom

校正后总能量

-87.8244

原始总能量

-83.8436

电子结构

间接带隙

1.0842

直接带隙

1.1424

费米能级态密度

-0.0072

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_323_spg26

分解产物

Bi2Se2S Bi2S3

计算时间

2024-04-10 20:43:31.850708

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: agm009296644).

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 agm009296644
data_agm009296644
_cell_length_a     4.07874
_cell_length_b     11.36502
_cell_length_c     12.52655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.66764
_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 0.50000 0.72059 0.64550 1.00000
  Bi2 Bi 0.50000 0.27941 0.14550 1.00000
  Bi3 Bi 0.00000 0.77894 0.35619 1.00000
  Bi4 Bi 0.00000 0.22106 0.85619 1.00000
  Bi5 Bi 0.00000 0.42155 0.52102 1.00000
  Bi6 Bi 0.00000 0.57845 0.02102 1.00000
  Bi7 Bi 0.50000 0.06960 0.47306 1.00000
  Bi8 Bi 0.50000 0.93040 0.97306 1.00000
  Se1 Se 0.50000 0.29550 0.62446 1.00000
  Se2 Se 0.50000 0.70450 0.12446 1.00000
  Se3 Se 0.00000 0.19647 0.36956 1.00000
  Se4 Se 0.00000 0.80353 0.86956 1.00000
  Se5 Se 0.00000 0.55820 0.71039 1.00000
  Se6 Se 0.00000 0.44180 0.21039 1.00000
  S1 S 0.50000 0.93021 0.29880 1.00000
  S2 S 0.50000 0.06979 0.79880 1.00000
  S3 S 0.00000 0.88013 0.54364 1.00000
  S4 S 0.00000 0.11987 0.04364 1.00000
  S5 S 0.50000 0.61971 0.45736 1.00000
  S6 S 0.50000 0.38029 0.95736 1.00000

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