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Cs5Mo2F12

Alexandria ALEX

Alex-ID: agm005646148 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Mo2F12
Alex-ID
agm005646148
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
405.40
ų
晶胞参数 a
7.1983
Å
晶胞参数 b
8.1450
Å
晶胞参数 c
8.1450
Å
α 角
59.07
°
β 角
82.84
°
γ 角
82.83
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Mo2F12
Cs
5.00 · 26.3%
Mo
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1980
eV/atom
形成能
-2.8353
eV/atom
校正后总能量
-96.8612
eV
原始总能量
-89.7992
eV

电子结构

间接带隙
0.0415
eV
直接带隙
0.0476
eV
费米能级态密度
1.7124
总磁矩
5.0000
μB

其他信息

原型 ID

A2B5C12_282_spg12

分解产物

Cs2MoF6 Cs3MoF6

计算时间

2023-06-23 07:27:36.997760

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: agm005646148).

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 agm005646148
data_agm005646148
_cell_length_a     7.19831
_cell_length_b     8.14504
_cell_length_c     8.14500
_cell_angle_alpha  59.06787
_cell_angle_beta   82.83565
_cell_angle_gamma  82.83172
_cell_volume       405.39536
_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 0.99490 0.24098 0.24098 1.00000
  Cs2 Cs 0.49707 0.36442 0.36442 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50293 0.63558 0.63558 1.00000
  Cs5 Cs 0.00510 0.75902 0.75902 1.00000
  Mo1 Mo 0.00001 0.74903 0.25097 1.00000
  Mo2 Mo 0.99999 0.25097 0.74903 1.00000
  F1 F 0.85857 0.04585 0.04586 1.00000
  F2 F 0.17956 0.14629 0.59164 1.00000
  F3 F 0.17957 0.59163 0.14629 1.00000
  F4 F 0.79980 0.13128 0.67879 1.00000
  F5 F 0.79981 0.67879 0.13128 1.00000
  F6 F 0.84045 0.49201 0.49204 1.00000
  F7 F 0.15955 0.50798 0.50797 1.00000
  F8 F 0.20020 0.86872 0.32121 1.00000
  F9 F 0.20019 0.32121 0.86872 1.00000
  F10 F 0.82044 0.85371 0.40836 1.00000
  F11 F 0.82043 0.40837 0.85371 1.00000
  F12 F 0.14143 0.95414 0.95414 1.00000
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