导航

HEAS Data Platform · 材料科学计算数据库

Cs2PCl5

Alexandria ALEX

Alex-ID: agm003472011 · 空间群: I4mm (#107)

基础信息

化学式
Cs2PCl5
Alex-ID
agm003472011
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
291.19
ų
晶胞参数 a
7.8323
Å
晶胞参数 b
7.8323
Å
晶胞参数 c
7.2943
Å
α 角
122.47
°
β 角
122.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2PCl5
Cs
2.00 · 25.0%
P
1.00 · 12.5%
Cl
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-1.6821
eV/atom
校正后总能量
-26.8490
eV
原始总能量
-26.8490
eV

电子结构

间接带隙
3.0905
eV
直接带隙
3.2205
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_625_spg107

分解产物

PCl3 CsCl

计算时间

2022-03-24 09:59:05.341744

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: agm003472011).

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 agm003472011
data_agm003472011
_cell_length_a     7.83230
_cell_length_b     7.83226
_cell_length_c     7.29427
_cell_angle_alpha  122.47314
_cell_angle_beta   122.47224
_cell_angle_gamma  89.99941
_cell_volume       291.19187
_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 0.25211 0.75210 0.50423 1.00000
  Cs2 Cs 0.75210 0.25211 0.50423 1.00000
  P1 P 0.99215 0.99214 0.98431 1.00000
  Cl1 Cl 0.78236 0.22238 0.00473 1.00000
  Cl2 Cl 0.22237 0.22237 0.00471 1.00000
  Cl3 Cl 0.78238 0.78239 0.00477 1.00000
  Cl4 Cl 0.22238 0.78236 0.00472 1.00000
  Cl5 Cl 0.77114 0.77115 0.54232 1.00000
获取直接链接