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Cs5GaBr8

Alexandria ALEX

Alex-ID: agm006117983 · 空间群: I-4 (#82)

基础信息

化学式
Cs5GaBr8
Alex-ID
agm006117983
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
730.66
ų
晶胞参数 a
9.9312
Å
晶胞参数 b
9.9312
Å
晶胞参数 c
9.9312
Å
α 角
97.64
°
β 角
115.69
°
γ 角
115.69
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5GaBr8
Cs
5.00 · 35.7%
Ga
1.00 · 7.1%
Br
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0751
eV/atom
形成能
-1.4775
eV/atom
校正后总能量
-41.3790
eV
原始总能量
-41.3790
eV

电子结构

间接带隙
2.7601
eV
直接带隙
2.7601
eV
费米能级态密度
0.0000
总磁矩
0.5297
μB

其他信息

原型 ID

AB5C8_68_spg82

分解产物

CsGaBr4 CsBr

计算时间

2023-08-11 03:14:18.632843

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: agm006117983).

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 agm006117983
data_agm006117983
_cell_length_a     9.93118
_cell_length_b     9.93118
_cell_length_c     9.93118
_cell_angle_alpha  97.63818
_cell_angle_beta   115.69252
_cell_angle_gamma  115.69253
_cell_volume       730.66078
_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 0.57550 0.59088 0.75525 1.00000
  Cs2 Cs 0.16437 0.98462 0.40912 1.00000
  Cs3 Cs 0.42450 0.17975 0.01538 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.83563 0.24475 0.82025 1.00000
  Ga1 Ga 0.50000 0.75000 0.25000 1.00000
  Br1 Br 0.32275 0.46470 0.16678 1.00000
  Br2 Br 0.70208 0.85804 0.53530 1.00000
  Br3 Br 0.82932 0.51009 0.10405 1.00000
  Br4 Br 0.59395 0.31923 0.48991 1.00000
  Br5 Br 0.40605 0.89595 0.72528 1.00000
  Br6 Br 0.29792 0.83322 0.15596 1.00000
  Br7 Br 0.67725 0.84404 0.14196 1.00000
  Br8 Br 0.17068 0.27472 0.68077 1.00000
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