Cs2MnGeS4

Alexandria ALEX

Alex-ID: agm017338640 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2MnGeS4

Alex-ID

agm017338640

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

530.27

Å³

晶胞参数 a

14.4078

晶胞参数 b

12.9096

晶胞参数 c

7.6683

α 角

84.82

β 角

63.17

γ 角

32.01

组成

元素组成（原子分数）

组成信息

化学式

Cs2MnGeS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0239

eV/atom

形成能

-1.2131

eV/atom

校正后总能量

-83.4283

原始总能量

-78.1206

电子结构

间接带隙

1.1212

直接带隙

1.1374

费米能级态密度

-0.0078

总磁矩

10.0000

μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Cs2GeS3 Cs2Ge2S5 Cs2Mn3S4

计算时间

2025-03-13 01:37:52

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: agm017338640).

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

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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 agm017338640
data_agm017338640
_cell_length_a     14.40781
_cell_length_b     12.90962
_cell_length_c     7.66831
_cell_angle_alpha  84.81979
_cell_angle_beta   63.17079
_cell_angle_gamma  32.00942
_cell_volume       530.26555
_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 0.82241 0.82241 0.17759 1.00000
  Cs2 Cs 0.17759 0.17759 0.82241 1.00000
  Cs3 Cs 0.42759 0.42759 0.07241 1.00000
  Cs4 Cs 0.07241 0.07241 0.42759 1.00000
  Mn1 Mn 0.25000 0.25000 0.25000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.75000 0.75000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.68742 0.41098 0.13091 1.00000
  S2 S 0.77069 0.13091 0.41098 1.00000
  S3 S 0.13091 0.77069 0.68742 1.00000
  S4 S 0.41098 0.68742 0.77069 1.00000
  S5 S 0.56258 0.83902 0.11909 1.00000
  S6 S 0.47931 0.11909 0.83902 1.00000
  S7 S 0.11909 0.47931 0.56258 1.00000
  S8 S 0.83902 0.56258 0.47931 1.00000

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