Cs10Co(PSe4)4

Alexandria ALEX

Alex-ID: agm021015053 · 空间群: P4_2/mmc (#131)

Alexandria Database API

基础信息

化学式

Cs10Co(PSe4)4

Alex-ID

agm021015053

元素数

位点数

空间群

P4_2/mmc (#131)

晶系

tetragonal

体积

2,388.26

Å³

晶胞参数 a

14.2170

晶胞参数 b

14.2170

晶胞参数 c

11.8159

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

Cs10Co(PSe4)4

20.00 · 32.3%

2.00 · 3.2%

8.00 · 12.9%

32.00 · 51.6%

能量与稳定性

凸包上方能量

0.0083

eV/atom

形成能

-0.8189

eV/atom

校正后总能量

-237.1286

原始总能量

-237.1285

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

13.8546

总磁矩

1.9997

μB

其他信息

原型 ID

AB4C10D16_1_spg131

分解产物

Cs4P2Se9 CoPSe Cs3PSe4 CoSe2

计算时间

2024-12-23 10:40:47

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: agm021015053).

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 agm021015053
data_agm021015053
_cell_length_a     14.21695
_cell_length_b     14.21695
_cell_length_c     11.81594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2388.25914
_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 0.14794 0.00000 0.50000 1.00000
  Cs2 Cs 0.85206 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.85206 0.00000 1.00000
  Cs4 Cs 0.00000 0.14794 0.00000 1.00000
  Cs5 Cs 0.00000 0.50000 0.29851 1.00000
  Cs6 Cs 0.00000 0.50000 0.70149 1.00000
  Cs7 Cs 0.50000 0.00000 0.20149 1.00000
  Cs8 Cs 0.50000 0.00000 0.79851 1.00000
  Cs9 Cs 0.24176 0.75824 0.25000 1.00000
  Cs10 Cs 0.75824 0.24176 0.25000 1.00000
  Cs11 Cs 0.75824 0.75824 0.75000 1.00000
  Cs12 Cs 0.24176 0.24176 0.75000 1.00000
  Cs13 Cs 0.75824 0.75824 0.25000 1.00000
  Cs14 Cs 0.24176 0.24176 0.25000 1.00000
  Cs15 Cs 0.75824 0.24176 0.75000 1.00000
  Cs16 Cs 0.24176 0.75824 0.75000 1.00000
  Cs17 Cs 0.34108 0.50000 0.50000 1.00000
  Cs18 Cs 0.65892 0.50000 0.50000 1.00000
  Cs19 Cs 0.50000 0.65892 0.00000 1.00000
  Cs20 Cs 0.50000 0.34108 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.76627 0.50000 1.00000
  P2 P 0.50000 0.23373 0.50000 1.00000
  P3 P 0.76627 0.50000 0.00000 1.00000
  P4 P 0.23373 0.50000 0.00000 1.00000
  P5 P 0.00000 0.74088 0.50000 1.00000
  P6 P 0.00000 0.25912 0.50000 1.00000
  P7 P 0.74088 0.00000 0.00000 1.00000
  P8 P 0.25912 0.00000 0.00000 1.00000
  Se1 Se 0.38682 0.88144 0.50000 1.00000
  Se2 Se 0.61318 0.11856 0.50000 1.00000
  Se3 Se 0.61318 0.88144 0.50000 1.00000
  Se4 Se 0.38682 0.11856 0.50000 1.00000
  Se5 Se 0.88144 0.61318 0.00000 1.00000
  Se6 Se 0.11856 0.38682 0.00000 1.00000
  Se7 Se 0.88144 0.38682 0.00000 1.00000
  Se8 Se 0.11856 0.61318 0.00000 1.00000
  Se9 Se 0.50000 0.67904 0.34691 1.00000
  Se10 Se 0.50000 0.32096 0.34691 1.00000
  Se11 Se 0.50000 0.67904 0.65309 1.00000
  Se12 Se 0.50000 0.32096 0.65309 1.00000
  Se13 Se 0.67904 0.50000 0.15309 1.00000
  Se14 Se 0.32096 0.50000 0.15309 1.00000
  Se15 Se 0.67904 0.50000 0.84691 1.00000
  Se16 Se 0.32096 0.50000 0.84691 1.00000
  Se17 Se 0.12897 0.65038 0.50000 1.00000
  Se18 Se 0.87103 0.34962 0.50000 1.00000
  Se19 Se 0.87103 0.65038 0.50000 1.00000
  Se20 Se 0.12897 0.34962 0.50000 1.00000
  Se21 Se 0.65038 0.87103 0.00000 1.00000
  Se22 Se 0.34962 0.12897 0.00000 1.00000
  Se23 Se 0.65038 0.12897 0.00000 1.00000
  Se24 Se 0.34962 0.87103 0.00000 1.00000
  Se25 Se 0.00000 0.83010 0.34491 1.00000
  Se26 Se 0.00000 0.16990 0.34491 1.00000
  Se27 Se 0.00000 0.83010 0.65509 1.00000
  Se28 Se 0.00000 0.16990 0.65509 1.00000
  Se29 Se 0.83010 0.00000 0.15509 1.00000
  Se30 Se 0.16990 0.00000 0.15509 1.00000
  Se31 Se 0.83010 0.00000 0.84491 1.00000
  Se32 Se 0.16990 0.00000 0.84491 1.00000

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