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CsPBr3

Alexandria ALEX

Alex-ID: agm005751233 · 空间群: C2/m (#12)

基础信息

化学式
CsPBr3
Alex-ID
agm005751233
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
440.76
ų
晶胞参数 a
7.1575
Å
晶胞参数 b
7.3506
Å
晶胞参数 c
11.0529
Å
α 角
70.11
°
β 角
56.18
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
CsPBr3
Cs
2.00 · 20.0%
P
2.00 · 20.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-0.8630
eV/atom
校正后总能量
-31.2000
eV
原始总能量
-31.2000
eV

电子结构

间接带隙
2.1526
eV
直接带隙
2.1526
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8656_spg12

分解产物

PBr3 P CsBr

计算时间

2023-07-05 12:38:02.777711

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: agm005751233).

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 agm005751233
data_agm005751233
_cell_length_a     7.15750
_cell_length_b     7.35064
_cell_length_c     11.05292
_cell_angle_alpha  70.10761
_cell_angle_beta   56.17658
_cell_angle_gamma  89.98340
_cell_volume       440.76379
_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 0.84909 0.54262 0.17289 1.00000
  Cs2 Cs 0.25400 0.98372 0.29015 1.00000
  P1 P 0.92129 0.27670 0.70438 1.00000
  P2 P 0.18214 0.24904 0.75934 1.00000
  Br1 Br 0.31588 0.52403 0.20959 1.00000
  Br2 Br 0.39626 0.56868 0.58936 1.00000
  Br3 Br 0.38684 0.09055 0.59815 1.00000
  Br4 Br 0.71656 0.43533 0.86545 1.00000
  Br5 Br 0.78701 0.00211 0.25391 1.00000
  Br6 Br 0.70696 0.95701 0.87438 1.00000
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