Cs4GeS4

Alexandria ALEX

Alex-ID: agm006036498 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Cs4GeS4

Alex-ID

agm006036498

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

686.49

Å³

晶胞参数 a

7.3108

晶胞参数 b

9.6903

晶胞参数 c

9.6903

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

Cs4GeS4

8.00 · 44.4%

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0151

eV/atom

形成能

-1.3475

eV/atom

校正后总能量

-73.3608

原始总能量

-68.0531

电子结构

间接带隙

2.3983

直接带隙

2.3983

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C4_190_spg86

分解产物

Cs4GeS4

计算时间

2023-08-11 00:53:51.882750

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: agm006036498).

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 agm006036498
data_agm006036498
_cell_length_a     7.31075
_cell_length_b     9.69028
_cell_length_c     9.69028
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       686.49141
_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 0.34480 0.27675 0.99975 1.00000
  Cs2 Cs 0.84480 0.50025 0.77675 1.00000
  Cs3 Cs 0.34480 0.72325 0.00025 1.00000
  Cs4 Cs 0.15520 0.22325 0.50025 1.00000
  Cs5 Cs 0.65520 0.99975 0.72325 1.00000
  Cs6 Cs 0.15520 0.77675 0.49975 1.00000
  Cs7 Cs 0.84480 0.49975 0.22325 1.00000
  Cs8 Cs 0.65520 0.00025 0.27675 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.67198 0.69376 0.49981 1.00000
  S2 S 0.67198 0.30624 0.50019 1.00000
  S3 S 0.17198 0.99981 0.80624 1.00000
  S4 S 0.82802 0.19376 0.99981 1.00000
  S5 S 0.82802 0.80624 0.00019 1.00000
  S6 S 0.32802 0.49981 0.30624 1.00000
  S7 S 0.32802 0.50019 0.69376 1.00000
  S8 S 0.17198 0.00019 0.19376 1.00000

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