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Cs2InBr4

Alexandria ALEX

Alex-ID: agm096019982 · 空间群: P1 (#1)

基础信息

化学式
Cs2InBr4
Alex-ID
agm096019982
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
348.18
ų
晶胞参数 a
6.4335
Å
晶胞参数 b
8.0943
Å
晶胞参数 c
7.4023
Å
α 角
64.60
°
β 角
90.84
°
γ 角
90.43
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2InBr4
Cs
2.00 · 28.6%
In
1.00 · 14.3%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1202
eV/atom
形成能
-1.2665
eV/atom
校正后总能量
-20.0395
eV
原始总能量
-20.0395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3456
eV
费米能级态密度
2.7947
总磁矩
0.8652
μB

其他信息

原型 ID

AB2C4_44_spg2

分解产物

CsInBr3 CsBr

计算时间

2025-04-11 23:48:53

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: agm096019982).

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 agm096019982
data_agm096019982
_cell_length_a     6.43349
_cell_length_b     8.09431
_cell_length_c     7.40225
_cell_angle_alpha  64.60221
_cell_angle_beta   90.84243
_cell_angle_gamma  90.42961
_cell_volume       348.17738
_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 0.04822 0.11750 0.86854 1.00000
  Cs2 Cs 0.52965 0.85961 0.51160 1.00000
  In1 In 0.77489 0.49545 0.08586 1.00000
  Br1 Br 0.55145 0.35203 0.87005 1.00000
  Br2 Br 0.00038 0.17792 0.34299 1.00000
  Br3 Br 0.03259 0.68159 0.77557 1.00000
  Br4 Br 0.56281 0.81590 0.04539 1.00000
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