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CsMn2F7

Alexandria ALEX

Alex-ID: agm002271237 · 空间群: Cmmm (#65)

基础信息

化学式
CsMn2F7
Alex-ID
agm002271237
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
157.73
ų
晶胞参数 a
3.9056
Å
晶胞参数 b
7.0962
Å
晶胞参数 c
7.0959
Å
α 角
126.67
°
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
CsMn2F7
Cs
1.00 · 10.0%
Mn
2.00 · 20.0%
F
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0663
eV/atom
形成能
-2.8221
eV/atom
校正后总能量
-57.3608
eV
原始总能量
-53.9991
eV

电子结构

间接带隙
0.6765
eV
直接带隙
1.5756
eV
费米能级态密度
-0.0449
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C7_16_spg65

分解产物

CsMnF4 MnF3

计算时间

2019-01-07 23:47:24

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: agm002271237).

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 agm002271237
data_agm002271237
_cell_length_a     3.90564
_cell_length_b     7.09615
_cell_length_c     7.09585
_cell_angle_alpha  126.67317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.73342
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.66151 0.33847 1.00000
  Mn2 Mn 0.50000 0.33849 0.66153 1.00000
  F1 F 0.00000 0.68206 0.31793 1.00000
  F2 F 0.00000 0.31794 0.68207 1.00000
  F3 F 0.50000 0.05821 0.36286 1.00000
  F4 F 0.50000 0.94179 0.63714 1.00000
  F5 F 0.50000 0.36283 0.05817 1.00000
  F6 F 0.50000 0.63717 0.94183 1.00000
  F7 F 0.50000 0.50000 0.50000 1.00000
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