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Cs2PBr5F

Alexandria ALEX

Alex-ID: agm005167686 · 空间群: I4mm (#107)

基础信息

化学式
Cs2PBr5F
Alex-ID
agm005167686
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
322.00
ų
晶胞参数 a
7.6937
Å
晶胞参数 b
7.6937
Å
晶胞参数 c
7.6937
Å
α 角
89.99
°
β 角
120.01
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2PBr5F
Cs
2.00 · 22.2%
P
1.00 · 11.1%
Br
5.00 · 55.6%
F
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0614
eV/atom
形成能
-1.2782
eV/atom
校正后总能量
-28.4114
eV
原始总能量
-28.4114
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
4.3850
总磁矩
0.0013
μB

其他信息

原型 ID

ABC2D5_4_spg107

分解产物

PBr5 CsPF6 PBr3 CsBr

计算时间

2023-01-24 11:48:35.188525

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: agm005167686).

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 agm005167686
data_agm005167686
_cell_length_a     7.69373
_cell_length_b     7.69373
_cell_length_c     7.69373
_cell_angle_alpha  89.98851
_cell_angle_beta   120.00664
_cell_angle_gamma  120.00664
_cell_volume       321.99755
_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 0.50000 0.24046 0.74046 1.00000
  Cs2 Cs 0.50000 0.74046 0.24046 1.00000
  P1 P 1.00000 0.99077 0.99077 1.00000
  Br1 Br 0.45910 0.21828 0.21828 1.00000
  Br2 Br 0.54090 0.75918 0.75918 1.00000
  Br3 Br 0.00000 0.75918 0.21828 1.00000
  Br4 Br 0.00000 0.21828 0.75918 1.00000
  Br5 Br 0.00000 0.23534 0.23534 1.00000
  F1 F 1.00000 0.83809 0.83809 1.00000
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