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K4MoF12

Alexandria ALEX

Alex-ID: agm099401645 · 空间群: Cm (#8)

基础信息

化学式
K4MoF12
Alex-ID
agm099401645
元素数
3
位点数
17
空间群
Cm (#8)
晶系
monoclinic
体积
333.45
ų
晶胞参数 a
9.0340
Å
晶胞参数 b
9.0340
Å
晶胞参数 c
4.0889
Å
α 角
90.46
°
β 角
89.54
°
γ 角
92.18
°

组成

元素组成(原子分数)
组成信息
化学式
K4MoF12
K
4.00 · 23.5%
Mo
1.00 · 5.9%
F
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.2913
eV/atom
形成能
-2.3345
eV/atom
校正后总能量
-71.9738
eV
原始总能量
-68.4427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
6.8917
总磁矩
5.5744
μB

其他信息

原型 ID

AB4C12_645_spg1

分解产物

KF3 K2MoF8 KF

计算时间

2025-04-14 22:17:31

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: agm099401645).

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 agm099401645
data_agm099401645
_cell_length_a     9.03403
_cell_length_b     9.03403
_cell_length_c     4.08890
_cell_angle_alpha  90.45932
_cell_angle_beta   89.54068
_cell_angle_gamma  92.17840
_cell_volume       333.44790
_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
  K1 K 0.96580 0.03420 0.98018 1.00000
  K2 K 0.93297 0.46585 0.11153 1.00000
  K3 K 0.53415 0.06703 0.11153 1.00000
  K4 K 0.53008 0.46992 0.13872 1.00000
  Mo1 Mo 0.23559 0.76441 0.34849 1.00000
  F1 F 0.02043 0.76555 0.34784 1.00000
  F2 F 0.00893 0.26009 0.56787 1.00000
  F3 F 0.45031 0.77016 0.33685 1.00000
  F4 F 0.51042 0.25964 0.62942 1.00000
  F5 F 0.23445 0.97957 0.34784 1.00000
  F6 F 0.22984 0.54969 0.33685 1.00000
  F7 F 0.73991 0.99107 0.56787 1.00000
  F8 F 0.74036 0.48958 0.62942 1.00000
  F9 F 0.23433 0.76567 0.84793 1.00000
  F10 F 0.32881 0.25829 0.91012 1.00000
  F11 F 0.74171 0.67119 0.91012 1.00000
  F12 F 0.80293 0.19707 0.37548 1.00000
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