Cs3AuS2

Alexandria ALEX

Alex-ID: agm005662263 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Cs3AuS2

Alex-ID

agm005662263

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

522.14

Å³

晶胞参数 a

9.5220

晶胞参数 b

9.3286

晶胞参数 c

9.3286

α 角

49.64

β 角

59.31

γ 角

59.31

组成

元素组成（原子分数）

组成信息

化学式

Cs3AuS2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0878

eV/atom

形成能

-1.1044

eV/atom

校正后总能量

-41.4557

原始总能量

-38.8018

电子结构

间接带隙

1.6278

直接带隙

1.6364

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_12_spg72

分解产物

Cs3AuS2

计算时间

2023-08-25 03:10:56.565976

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: agm005662263).

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 agm005662263
data_agm005662263
_cell_length_a     9.52198
_cell_length_b     9.32859
_cell_length_c     9.32859
_cell_angle_alpha  49.64178
_cell_angle_beta   59.31170
_cell_angle_gamma  59.31171
_cell_volume       522.13988
_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
  Cs1 Cs 0.75000 0.50000 0.50000 1.00000
  Cs2 Cs 0.25000 0.50000 0.50000 1.00000
  Cs3 Cs 0.96131 0.78869 0.78869 1.00000
  Cs4 Cs 0.53869 0.21131 0.21131 1.00000
  Cs5 Cs 0.03869 0.21131 0.21131 1.00000
  Cs6 Cs 0.46131 0.78869 0.78869 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  S1 S 0.60638 0.65838 0.12886 1.00000
  S2 S 0.89362 0.87114 0.34162 1.00000
  S3 S 0.10638 0.12886 0.65838 1.00000
  S4 S 0.39362 0.34162 0.87114 1.00000

获取直接链接