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Cs2PaBr5F

Alexandria ALEX

Alex-ID: agm005167693 · 空间群: I4mm (#107)

基础信息

化学式
Cs2PaBr5F
Alex-ID
agm005167693
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
369.19
ų
晶胞参数 a
7.9825
Å
晶胞参数 b
7.9825
Å
晶胞参数 c
7.9825
Å
α 角
93.27
°
β 角
118.13
°
γ 角
118.13
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2PaBr5F
Cs
2.00 · 22.2%
Pa
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
0.0119
eV/atom
形成能
-2.0420
eV/atom
校正后总能量
-39.3743
eV
原始总能量
-39.3743
eV

电子结构

间接带隙
0.5847
eV
直接带隙
0.5891
eV
费米能级态密度
-0.2814
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

Cs2PaBr6 CsBr PaF4

计算时间

2023-01-20 22:31:51.692235

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: agm005167693).

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 agm005167693
data_agm005167693
_cell_length_a     7.98252
_cell_length_b     7.98252
_cell_length_c     7.98252
_cell_angle_alpha  93.27196
_cell_angle_beta   118.12926
_cell_angle_gamma  118.12926
_cell_volume       369.18920
_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 0.24290 0.74290 1.00000
  Cs2 Cs 0.50000 0.74290 0.24290 1.00000
  Pa1 Pa 1.00000 0.99173 0.99173 1.00000
  Br1 Br 0.48952 0.23818 0.23818 1.00000
  Br2 Br 0.51048 0.74866 0.74866 1.00000
  Br3 Br 0.00000 0.74866 0.23818 1.00000
  Br4 Br 0.00000 0.23818 0.74866 1.00000
  Br5 Br 1.00000 0.24809 0.24809 1.00000
  F1 F 0.00000 0.80073 0.80073 1.00000
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