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Cs2P2Se

Alexandria ALEX

Alex-ID: agm005508017 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Cs2P2Se
Alex-ID
agm005508017
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
380.31
ų
晶胞参数 a
8.6823
Å
晶胞参数 b
8.6823
Å
晶胞参数 c
5.0451
Å
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
Cs2P2Se
Cs
4.00 · 40.0%
P
4.00 · 40.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.4156
eV/atom
形成能
-0.2895
eV/atom
校正后总能量
-34.9410
eV
原始总能量
-34.9410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
11.0935
总磁矩
0.5381
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Cs3P7 Cs2Se Cs3PSe4

计算时间

2023-03-20 12:21:26.314724

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: agm005508017).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005508017
data_agm005508017
_cell_length_a     8.68234
_cell_length_b     8.68234
_cell_length_c     5.04507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.31269
_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 0.71652 0.21652 0.50000 1.00000
  Cs2 Cs 0.78348 0.71652 0.50000 1.00000
  Cs3 Cs 0.28348 0.78348 0.50000 1.00000
  Cs4 Cs 0.21652 0.28348 0.50000 1.00000
  P1 P 0.92024 0.42024 0.00000 1.00000
  P2 P 0.57976 0.92024 0.00000 1.00000
  P3 P 0.07976 0.57976 0.00000 1.00000
  P4 P 0.42024 0.07976 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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