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CsBa(PSe4)2

Alexandria ALEX

Alex-ID: agm004875758 · 空间群: C2/m (#12)

基础信息

化学式
CsBa(PSe4)2
Alex-ID
agm004875758
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
446.35
ų
晶胞参数 a
6.9595
Å
晶胞参数 b
7.2333
Å
晶胞参数 c
11.4089
Å
α 角
63.14
°
β 角
72.24
°
γ 角
61.24
°

组成

元素组成(原子分数)
组成信息
化学式
CsBa(PSe4)2
Cs
1.00 · 8.3%
Ba
1.00 · 8.3%
P
2.00 · 16.7%
Se
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1699
eV/atom
形成能
-0.4884
eV/atom
校正后总能量
-47.3844
eV
原始总能量
-47.3844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7281
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D8_322_spg166

分解产物

Cs4P2Se9 CsPSe6 Cs3P4Se9 BaPSe3

计算时间

2023-01-06 18:05:24.340570

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: agm004875758).

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 agm004875758
data_agm004875758
_cell_length_a     6.95950
_cell_length_b     7.23331
_cell_length_c     11.40887
_cell_angle_alpha  63.14151
_cell_angle_beta   72.24159
_cell_angle_gamma  61.24450
_cell_volume       446.35465
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  P1 P 0.26035 0.19028 0.28902 1.00000
  P2 P 0.73965 0.80972 0.71098 1.00000
  Se1 Se 0.91634 0.49572 0.67160 1.00000
  Se2 Se 0.63531 0.82150 0.90789 1.00000
  Se3 Se 0.08366 0.50428 0.32840 1.00000
  Se4 Se 0.36469 0.17850 0.09211 1.00000
  Se5 Se 0.58318 0.98099 0.37999 1.00000
  Se6 Se 0.41682 0.01901 0.62001 1.00000
  Se7 Se 0.05585 0.98099 0.37999 1.00000
  Se8 Se 0.94415 0.01901 0.62001 1.00000
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