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Cs3P2H5

Alexandria ALEX

Alex-ID: agm003344348 · 空间群: Ibam (#72)

基础信息

化学式
Cs3P2H5
Alex-ID
agm003344348
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
489.07
ų
晶胞参数 a
7.1610
Å
晶胞参数 b
10.5880
Å
晶胞参数 c
10.5880
Å
α 角
40.78
°
β 角
70.23
°
γ 角
70.23
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3P2H5
Cs
6.00 · 30.0%
P
4.00 · 20.0%
H
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2303
eV/atom
形成能
-0.1100
eV/atom
校正后总能量
-61.3748
eV
原始总能量
-61.3748
eV

电子结构

间接带隙
1.0415
eV
直接带隙
1.0420
eV
费米能级态密度
-0.0397
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_111_spg72

分解产物

CsPH2 CsH

计算时间

2022-01-30 17:41:50.467529

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: agm003344348).

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 agm003344348
data_agm003344348
_cell_length_a     7.16104
_cell_length_b     10.58796
_cell_length_c     10.58796
_cell_angle_alpha  40.78355
_cell_angle_beta   70.23467
_cell_angle_gamma  70.23466
_cell_volume       489.06681
_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 0.25000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.00000 0.00000 1.00000
  Cs3 Cs 0.36254 0.54287 0.73204 1.00000
  Cs4 Cs 0.63746 0.45713 0.26796 1.00000
  Cs5 Cs 0.86254 0.73204 0.54287 1.00000
  Cs6 Cs 0.13746 0.26796 0.45713 1.00000
  P1 P 0.16715 0.77016 0.89554 1.00000
  P2 P 0.83285 0.22984 0.10446 1.00000
  P3 P 0.66715 0.89554 0.77016 1.00000
  P4 P 0.33285 0.10446 0.22984 1.00000
  H1 H 0.25000 0.50000 0.50000 1.00000
  H2 H 0.75000 0.50000 0.50000 1.00000
  H3 H 0.40928 0.84072 0.84072 1.00000
  H4 H 0.09072 0.15928 0.15928 1.00000
  H5 H 0.59072 0.15928 0.15928 1.00000
  H6 H 0.90928 0.84072 0.84072 1.00000
  H7 H 0.10843 0.70042 0.08271 1.00000
  H8 H 0.89157 0.29958 0.91729 1.00000
  H9 H 0.60843 0.08271 0.70042 1.00000
  H10 H 0.39157 0.91729 0.29958 1.00000
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