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Cs2ZnBr5

Alexandria ALEX

Alex-ID: agm005960893 · 空间群: I4mm (#107)

基础信息

化学式
Cs2ZnBr5
Alex-ID
agm005960893
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
326.34
ų
晶胞参数 a
7.6861
Å
晶胞参数 b
7.6859
Å
晶胞参数 c
7.6864
Å
α 角
118.86
°
β 角
118.87
°
γ 角
91.98
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ZnBr5
Cs
2.00 · 25.0%
Zn
1.00 · 12.5%
Br
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
-1.1493
eV/atom
校正后总能量
-20.5495
eV
原始总能量
-20.5495
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
11.1899
总磁矩
0.4811
μB

其他信息

原型 ID

AB2C5_424_spg107

分解产物

CsBr3 CsZnBr3 Cs2ZnBr4

计算时间

2023-09-11 09:44:47

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: agm005960893).

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 agm005960893
data_agm005960893
_cell_length_a     7.68606
_cell_length_b     7.68587
_cell_length_c     7.68638
_cell_angle_alpha  118.86313
_cell_angle_beta   118.86913
_cell_angle_gamma  91.98309
_cell_volume       326.34288
_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 0.73787 0.23779 0.49996 1.00000
  Cs2 Cs 0.23780 0.73786 0.49998 1.00000
  Zn1 Zn 0.03980 0.03981 0.00004 1.00000
  Br1 Br 0.20949 0.75940 0.00000 1.00000
  Br2 Br 0.75934 0.75935 0.54992 1.00000
  Br3 Br 0.20956 0.20955 0.45012 1.00000
  Br4 Br 0.75940 0.20950 0.99999 1.00000
  Br5 Br 0.26973 0.26973 0.99997 1.00000
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