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Cs2MoF6

Alexandria ALEX

Alex-ID: agm079079740 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Cs2MoF6
Alex-ID
agm079079740
元素数
3
位点数
18
空间群
P6_3mc (#186)
晶系
hexagonal
体积
385.07
ų
晶胞参数 a
6.4988
Å
晶胞参数 b
6.4988
Å
晶胞参数 c
10.5279
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2MoF6
Cs
4.00 · 22.2%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-3.0534
eV/atom
校正后总能量
-97.0957
eV
原始总能量
-90.0337
eV

电子结构

间接带隙
2.5216
eV
直接带隙
2.5430
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C6_2127_spg186

分解产物

Cs2MoF6

计算时间

2025-01-09 11:05:53

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: agm079079740).

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 agm079079740
data_agm079079740
_cell_length_a     6.49880
_cell_length_b     6.49880
_cell_length_c     10.52790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.06940
_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 0.47909 1.00000
  Cs2 Cs 0.00000 0.00000 0.97909 1.00000
  Cs3 Cs 0.33333 0.66667 0.20066 1.00000
  Cs4 Cs 0.66667 0.33333 0.70066 1.00000
  Mo1 Mo 0.33333 0.66667 0.81147 1.00000
  Mo2 Mo 0.66667 0.33333 0.31147 1.00000
  F1 F 0.95104 0.47552 0.42615 1.00000
  F2 F 0.47552 0.95104 0.92615 1.00000
  F3 F 0.52448 0.47552 0.42615 1.00000
  F4 F 0.04896 0.52448 0.92615 1.00000
  F5 F 0.52448 0.04896 0.42615 1.00000
  F6 F 0.47552 0.52448 0.92615 1.00000
  F7 F 0.18493 0.81507 0.70565 1.00000
  F8 F 0.36985 0.18493 0.20565 1.00000
  F9 F 0.18493 0.36985 0.70565 1.00000
  F10 F 0.81507 0.18493 0.20565 1.00000
  F11 F 0.63015 0.81507 0.70565 1.00000
  F12 F 0.81507 0.63015 0.20565 1.00000
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