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Cs8IBr6

Alexandria ALEX

Alex-ID: agm006010664 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Cs8IBr6
Alex-ID
agm006010664
元素数
3
位点数
15
空间群
P-3 (#147)
晶系
trigonal
体积
835.75
ų
晶胞参数 a
5.4763
Å
晶胞参数 b
13.2748
Å
晶胞参数 c
13.2748
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8IBr6
Cs
8.00 · 53.3%
I
1.00 · 6.7%
Br
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0922
eV/atom
形成能
-1.5419
eV/atom
校正后总能量
-41.5679
eV
原始总能量
-41.5679
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3409
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_81_spg147

分解产物

Cs5IBr4 Cs CsBr

计算时间

2023-08-31 00:34:28.470143

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: agm006010664).

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 agm006010664
data_agm006010664
_cell_length_a     5.47634
_cell_length_b     13.27481
_cell_length_c     13.27481
_cell_angle_alpha  119.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       835.75353
_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 0.74083 0.96367 0.29343 1.00000
  Cs2 Cs 0.74083 0.70657 0.67024 1.00000
  Cs3 Cs 0.74083 0.32976 0.03633 1.00000
  Cs4 Cs 0.25917 0.03633 0.70657 1.00000
  Cs5 Cs 0.25917 0.29343 0.32976 1.00000
  Cs6 Cs 0.25917 0.67024 0.96367 1.00000
  Cs7 Cs 0.74722 0.33333 0.66667 1.00000
  Cs8 Cs 0.25278 0.66667 0.33333 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.75657 0.65317 0.12976 1.00000
  Br2 Br 0.75657 0.87024 0.52341 1.00000
  Br3 Br 0.75657 0.47659 0.34683 1.00000
  Br4 Br 0.24343 0.34683 0.87024 1.00000
  Br5 Br 0.24343 0.12976 0.47659 1.00000
  Br6 Br 0.24343 0.52341 0.65317 1.00000
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