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Cs6MnBr8

Alexandria ALEX

Alex-ID: agm005995963 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Cs6MnBr8
Alex-ID
agm005995963
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
662.75
ų
晶胞参数 a
9.1847
Å
晶胞参数 b
9.1847
Å
晶胞参数 c
9.1847
Å
α 角
70.12
°
β 角
70.12
°
γ 角
70.12
°

组成

元素组成（原子分数）
组成信息
化学式
Cs6MnBr8
Cs
6.00 · 40.0%
Mn
1.00 · 6.7%
Br
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
-1.5587
eV/atom
校正后总能量
-51.0716
eV
原始总能量
-51.0716
eV

电子结构

间接带隙
2.5888
eV
直接带隙
2.5891
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

Cs2MnBr4 CsBr

计算时间

2023-08-31 08:00:08.408787

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: agm005995963).

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 agm005995963
data_agm005995963
_cell_length_a     9.18474
_cell_length_b     9.18474
_cell_length_c     9.18474
_cell_angle_alpha  70.11519
_cell_angle_beta   70.11521
_cell_angle_gamma  70.11519
_cell_volume       662.74594
_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 0.05884 0.48513 0.70204 1.00000
  Cs2 Cs 0.29796 0.94116 0.51487 1.00000
  Cs3 Cs 0.51487 0.29796 0.94116 1.00000
  Cs4 Cs 0.48513 0.70204 0.05884 1.00000
  Cs5 Cs 0.70204 0.05884 0.48513 1.00000
  Cs6 Cs 0.94116 0.51487 0.29796 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14367 0.71384 0.91230 1.00000
  Br2 Br 0.08770 0.85633 0.28616 1.00000
  Br3 Br 0.28616 0.08770 0.85633 1.00000
  Br4 Br 0.65223 0.65223 0.65223 1.00000
  Br5 Br 0.34777 0.34777 0.34777 1.00000
  Br6 Br 0.71384 0.91230 0.14367 1.00000
  Br7 Br 0.91230 0.14367 0.71384 1.00000
  Br8 Br 0.85633 0.28616 0.08770 1.00000
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