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V6O7F5

Alexandria ALEX

Alex-ID: agm005286637 · 空间群: C2 (#5)

基础信息

化学式
V6O7F5
Alex-ID
agm005286637
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
205.04
ų
晶胞参数 a
5.6354
Å
晶胞参数 b
5.6354
Å
晶胞参数 c
7.4591
Å
α 角
71.18
°
β 角
71.18
°
γ 角
70.40
°

组成

元素组成(原子分数)
组成信息
化学式
V6O7F5
V
6.00 · 33.3%
O
7.00 · 38.9%
F
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-2.7375
eV/atom
校正后总能量
-145.7976
eV
原始总能量
-130.7896
eV

电子结构

间接带隙
0.4735
eV
直接带隙
0.5027
eV
费米能级态密度
-0.1322
总磁矩
11.0000
μB

其他信息

原型 ID

A5B6C7_4_spg5

分解产物

V2O3F VOF

计算时间

2023-05-07 19:19:30.729590

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: agm005286637).

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 agm005286637
data_agm005286637
_cell_length_a     5.63536
_cell_length_b     5.63536
_cell_length_c     7.45906
_cell_angle_alpha  71.18350
_cell_angle_beta   71.18350
_cell_angle_gamma  70.40429
_cell_volume       205.03957
_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
  V1 V 0.31125 0.32137 0.15941 1.00000
  V2 V 0.66005 0.66978 0.31912 1.00000
  V3 V 0.33022 0.33995 0.68088 1.00000
  V4 V 0.67863 0.68875 0.84059 1.00000
  V5 V 0.99378 0.00622 0.50000 1.00000
  V6 V 0.02613 0.97387 0.00000 1.00000
  O1 O 0.34876 0.96723 0.34123 1.00000
  O2 O 0.03277 0.65124 0.65877 1.00000
  O3 O 0.77322 0.77306 0.03833 1.00000
  O4 O 0.22694 0.22678 0.96167 1.00000
  O5 O 0.31924 0.68076 0.00000 1.00000
  O6 O 0.95187 0.35421 0.34249 1.00000
  O7 O 0.64579 0.04813 0.65751 1.00000
  F1 F 0.42291 0.43073 0.37071 1.00000
  F2 F 0.10365 0.10138 0.69849 1.00000
  F3 F 0.89862 0.89635 0.30151 1.00000
  F4 F 0.56927 0.57709 0.62929 1.00000
  F5 F 0.70691 0.29309 0.00000 1.00000
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