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CsMnBr5

Alexandria ALEX

Alex-ID: agm005779180 · 空间群: Imm2 (#44)

基础信息

化学式
CsMnBr5
Alex-ID
agm005779180
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
298.29
ų
晶胞参数 a
7.1500
Å
晶胞参数 b
7.4456
Å
晶胞参数 c
7.4456
Å
α 角
85.98
°
β 角
61.30
°
γ 角
61.30
°

组成

元素组成(原子分数)
组成信息
化学式
CsMnBr5
Cs
1.00 · 14.3%
Mn
1.00 · 14.3%
Br
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.0844
eV/atom
形成能
-0.8568
eV/atom
校正后总能量
-24.3883
eV
原始总能量
-24.3883
eV

电子结构

间接带隙
0.1187
eV
直接带隙
0.2362
eV
费米能级态密度
2.4139
总磁矩
2.9691
μB

其他信息

原型 ID

ABC5_335_spg44

分解产物

MnBr3 Cs2MnBr6 Br

计算时间

2023-07-14 14:02:39.120645

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: agm005779180).

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 agm005779180
data_agm005779180
_cell_length_a     7.15000
_cell_length_b     7.44559
_cell_length_c     7.44560
_cell_angle_alpha  85.97826
_cell_angle_beta   61.30479
_cell_angle_gamma  61.30484
_cell_volume       298.29120
_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 0.68535 1.00000 0.00000 1.00000
  Mn1 Mn 0.65399 0.50000 0.50000 1.00000
  Br1 Br 0.96147 0.20500 0.20500 1.00000
  Br2 Br 0.98535 0.50000 0.50000 1.00000
  Br3 Br 0.37146 0.79500 0.79500 1.00000
  Br4 Br 0.43654 0.32418 0.67582 1.00000
  Br5 Br 0.43654 0.67582 0.32418 1.00000
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