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V2MoF8

Alexandria ALEX

Alex-ID: agm005997796 · 空间群: C2/m (#12)

基础信息

化学式
V2MoF8
Alex-ID
agm005997796
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
149.97
ų
晶胞参数 a
4.2867
Å
晶胞参数 b
6.0801
Å
晶胞参数 c
7.0795
Å
α 角
125.63
°
β 角
89.95
°
γ 角
90.27
°

组成

元素组成(原子分数)
组成信息
化学式
V2MoF8
Mo
1.00 · 9.1%
F
8.00 · 72.7%
V
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0930
eV/atom
形成能
-2.9450
eV/atom
校正后总能量
-72.8273
eV
原始总能量
-65.9323
eV

电子结构

间接带隙
0.0053
eV
直接带隙
0.0054
eV
费米能级态密度
6.4591
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C8_1485_spg12

分解产物

VMoF6 VF3 Mo

计算时间

2023-10-17 15:34:12.102467

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: agm005997796).

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 agm005997796
data_agm005997796
_cell_length_a     4.28665
_cell_length_b     6.08014
_cell_length_c     7.07945
_cell_angle_alpha  125.62875
_cell_angle_beta   89.95082
_cell_angle_gamma  90.27241
_cell_volume       149.97304
_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
  Mo1 Mo 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25154 0.81940 0.40985 1.00000
  F2 F 0.74846 0.18060 0.59011 1.00000
  F3 F 0.75924 0.79571 0.11548 1.00000
  F4 F 0.24172 0.20257 0.31897 1.00000
  F5 F 0.25949 0.64224 0.82034 1.00000
  F6 F 0.24076 0.20430 0.88451 1.00000
  F7 F 0.75828 0.79742 0.68101 1.00000
  F8 F 0.74051 0.35776 0.17966 1.00000
  V1 V 0.24591 0.24235 0.62112 1.00000
  V2 V 0.75409 0.75765 0.37886 1.00000
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