Cs2FeCoS4

Alexandria ALEX

Alex-ID: agm024693159 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2FeCoS4

Alex-ID

agm024693159

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

471.22

Å³

晶胞参数 a

14.3163

晶胞参数 b

12.6902

晶胞参数 c

7.6196

α 角

85.81

β 角

62.13

γ 角

32.06

组成

元素组成（原子分数）

组成信息

化学式

Cs2FeCoS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-1.1216

eV/atom

校正后总能量

-85.5641

原始总能量

-80.2565

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

9.4510

总磁矩

1.9719

μB

其他信息

原型 ID

ABC2D4_951_spg15

分解产物

Cs2FeCoS4

计算时间

2024-09-13 13:06:57.111586

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: agm024693159).

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 agm024693159
data_agm024693159
_cell_length_a     14.31629
_cell_length_b     12.69021
_cell_length_c     7.61956
_cell_angle_alpha  85.80611
_cell_angle_beta   62.13402
_cell_angle_gamma  32.05986
_cell_volume       471.22414
_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 0.17634 0.17634 0.82366 1.00000
  Cs2 Cs 0.82366 0.82366 0.17634 1.00000
  Cs3 Cs 0.07366 0.07366 0.42634 1.00000
  Cs4 Cs 0.42634 0.42634 0.07366 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  S1 S 0.11386 0.78762 0.71201 1.00000
  S2 S 0.38650 0.71201 0.78762 1.00000
  S3 S 0.71201 0.38650 0.11386 1.00000
  S4 S 0.78762 0.11386 0.38650 1.00000
  S5 S 0.13614 0.46238 0.53799 1.00000
  S6 S 0.86350 0.53799 0.46238 1.00000
  S7 S 0.53799 0.86350 0.13614 1.00000
  S8 S 0.46238 0.13614 0.86350 1.00000

获取直接链接