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V4O7F5

Alexandria ALEX

Alex-ID: agm005282225 · 空间群: P1 (#1)

基础信息

化学式
V4O7F5
Alex-ID
agm005282225
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
257.58
ų
晶胞参数 a
5.7371
Å
晶胞参数 b
6.2875
Å
晶胞参数 c
8.9658
Å
α 角
111.58
°
β 角
84.55
°
γ 角
120.45
°

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
0.2954
eV/atom
形成能
-2.2868
eV/atom
校正后总能量
-114.8734
eV
原始总能量
-103.2294
eV

电子结构

间接带隙
1.0039
eV
直接带隙
1.0098
eV
费米能级态密度
-0.0589
总磁矩
5.0000
μB

其他信息

原型 ID

A4B5C7_18_spg1

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-07 18:26:34.966699

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: agm005282225).

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 agm005282225
data_agm005282225
_cell_length_a     5.73712
_cell_length_b     6.28748
_cell_length_c     8.96584
_cell_angle_alpha  111.57662
_cell_angle_beta   84.55160
_cell_angle_gamma  120.44931
_cell_volume       257.58186
_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 0.68536 0.13159 0.27707 1.00000
  V2 V 0.51599 0.43471 0.64857 1.00000
  V3 V 0.07833 0.07990 0.86148 1.00000
  V4 V 0.48251 0.92141 0.67598 1.00000
  O1 O 0.90851 0.30972 0.14915 1.00000
  O2 O 0.63356 0.35250 0.44566 1.00000
  O3 O 0.40425 0.67224 0.47268 1.00000
  O4 O 0.73488 0.84045 0.74913 1.00000
  O5 O 0.29191 0.94886 0.85522 1.00000
  O6 O 0.25751 0.52600 0.57710 1.00000
  O7 O 0.00518 0.12801 0.07028 1.00000
  F1 F 0.24041 0.04076 0.61052 1.00000
  F2 F 0.37510 0.87784 0.15231 1.00000
  F3 F 0.83704 0.01242 0.36795 1.00000
  F4 F 0.31365 0.42534 0.85839 1.00000
  F5 F 0.73580 0.29824 0.72851 1.00000
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