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CsRb2MnF5

Alexandria ALEX

Alex-ID: agm052812617 · 空间群: Immm (#71)

基础信息

化学式
CsRb2MnF5
Alex-ID
agm052812617
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
186.70
ų
晶胞参数 a
7.6439
Å
晶胞参数 b
7.6439
Å
晶胞参数 c
7.6439
Å
α 角
147.24
°
β 角
128.72
°
γ 角
62.20
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2MnF5
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Mn
1.00 · 11.1%
F
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-2.9739
eV/atom
校正后总能量
-45.8289
eV
原始总能量
-44.1481
eV

电子结构

间接带隙
3.1387
eV
直接带隙
3.5724
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D5_714_spg8

分解产物

Cs2MnF4 Rb2MnF4 RbF

计算时间

2024-12-26 13:02:26

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: agm052812617).

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 agm052812617
data_agm052812617
_cell_length_a     7.64395
_cell_length_b     7.64395
_cell_length_c     7.64395
_cell_angle_alpha  147.23692
_cell_angle_beta   128.71683
_cell_angle_gamma  62.19995
_cell_volume       186.70167
_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 0.50000 0.50000 1.00000
  Rb1 Rb 0.71576 0.71576 0.00000 1.00000
  Rb2 Rb 0.28424 0.28424 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  F1 F 0.39444 0.12026 0.27418 1.00000
  F2 F 0.60556 0.87974 0.72582 1.00000
  F3 F 0.15392 0.87974 0.27418 1.00000
  F4 F 0.84608 0.12026 0.72582 1.00000
  F5 F 0.50000 0.50000 0.00000 1.00000
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