Cs2Sn(AuS2)2

Alexandria ALEX

Alex-ID: agm003223166 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2Sn(AuS2)2

Alex-ID

agm003223166

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

591.53

Å³

晶胞参数 a

14.8260

晶胞参数 b

13.2388

晶胞参数 c

8.0011

α 角

84.73

β 角

62.77

γ 角

32.51

组成

元素组成（原子分数）

组成信息

化学式

Cs2Sn(AuS2)2

4.00 · 22.2%

2.00 · 11.1%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0122

eV/atom

校正后总能量

-75.7809

原始总能量

-70.4732

电子结构

间接带隙

2.0173

直接带隙

2.0560

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_61_spg70

分解产物

Cs2Sn(AuS2)2

计算时间

2021-12-16 01:56:46.489358

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: agm003223166).

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 agm003223166
data_agm003223166
_cell_length_a     14.82605
_cell_length_b     13.23879
_cell_length_c     8.00109
_cell_angle_alpha  84.72645
_cell_angle_beta   62.76809
_cell_angle_gamma  32.50546
_cell_volume       591.53063
_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 0.17919 0.17919 0.82081 1.00000
  Cs2 Cs 0.07081 0.07081 0.42919 1.00000
  Cs3 Cs 0.82081 0.82081 0.17919 1.00000
  Cs4 Cs 0.42919 0.42919 0.07081 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.43824 0.43824 0.56176 1.00000
  Au2 Au 0.68824 0.68824 0.81176 1.00000
  Au3 Au 0.81176 0.81176 0.68824 1.00000
  Au4 Au 0.56176 0.56176 0.43824 1.00000
  S1 S 0.05264 0.83241 0.74940 1.00000
  S2 S 0.88445 0.50060 0.41759 1.00000
  S3 S 0.74940 0.36555 0.05264 1.00000
  S4 S 0.50060 0.88445 0.19736 1.00000
  S5 S 0.41759 0.19736 0.88445 1.00000
  S6 S 0.19736 0.41759 0.50060 1.00000
  S7 S 0.36555 0.74940 0.83241 1.00000
  S8 S 0.83241 0.05264 0.36555 1.00000

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