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V4O7F5

Alexandria ALEX

Alex-ID: agm005237533 · 空间群: P1 (#1)

基础信息

化学式
V4O7F5
Alex-ID
agm005237533
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
237.32
ų
晶胞参数 a
5.3734
Å
晶胞参数 b
5.5292
Å
晶胞参数 c
9.4127
Å
α 角
87.36
°
β 角
98.09
°
γ 角
120.96
°

组成

元素组成(原子分数)
组成信息
化学式
V4O7F5
V
4.00 · 25.0%
O
7.00 · 43.8%
F
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-2.5449
eV/atom
校正后总能量
-119.0036
eV
原始总能量
-107.3596
eV

电子结构

间接带隙
1.7969
eV
直接带隙
1.9547
eV
费米能级态密度
0.0000
总磁矩
1.0000
μB

其他信息

原型 ID

A4B5C7_12_spg1

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-07 15:25:25.347896

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: agm005237533).

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 agm005237533
data_agm005237533
_cell_length_a     5.37338
_cell_length_b     5.52923
_cell_length_c     9.41272
_cell_angle_alpha  87.35974
_cell_angle_beta   98.09107
_cell_angle_gamma  120.95869
_cell_volume       237.31650
_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 0.66625 0.15878 0.26251 1.00000
  V2 V 0.56562 0.37684 0.56816 1.00000
  V3 V 0.28303 0.72400 0.77554 1.00000
  V4 V 0.01025 0.06205 0.01243 1.00000
  O1 O 0.88558 0.75938 0.08312 1.00000
  O2 O 0.41956 0.83408 0.27276 1.00000
  O3 O 0.84963 0.21196 0.10205 1.00000
  O4 O 0.89049 0.57147 0.67292 1.00000
  O5 O 0.40852 0.04566 0.62176 1.00000
  O6 O 0.22024 0.46979 0.89032 1.00000
  O7 O 0.63095 0.38654 0.39056 1.00000
  F1 F 0.35480 0.53971 0.61127 1.00000
  F2 F 0.38343 0.24675 0.13041 1.00000
  F3 F 0.96809 0.17326 0.38077 1.00000
  F4 F 0.23965 0.98886 0.88328 1.00000
  F5 F 0.72389 0.95086 0.84212 1.00000
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