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V6O7F5

Alexandria ALEX

Alex-ID: agm005285759 · 空间群: P1 (#1)

基础信息

化学式
V6O7F5
Alex-ID
agm005285759
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
204.92
ų
晶胞参数 a
5.6191
Å
晶胞参数 b
5.6209
Å
晶胞参数 c
7.3540
Å
α 角
72.39
°
β 角
72.79
°
γ 角
71.68
°

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
0.0241
eV/atom
形成能
-2.7460
eV/atom
校正后总能量
-145.9499
eV
原始总能量
-130.9419
eV

电子结构

间接带隙
1.1353
eV
直接带隙
1.1691
eV
费米能级态密度
-0.0098
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 19:08:48.688116

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: agm005285759).

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 agm005285759
data_agm005285759
_cell_length_a     5.61913
_cell_length_b     5.62092
_cell_length_c     7.35398
_cell_angle_alpha  72.38708
_cell_angle_beta   72.78519
_cell_angle_gamma  71.68051
_cell_volume       204.92171
_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 0.67353 0.70606 0.84443 1.00000
  V2 V 0.32245 0.34525 0.66908 1.00000
  V3 V 0.67093 0.62732 0.32581 1.00000
  V4 V 0.31926 0.34573 0.16288 1.00000
  V5 V 0.98227 0.99966 0.50295 1.00000
  V6 V 0.02861 0.98898 0.99811 1.00000
  O1 O 0.01750 0.64989 0.66788 1.00000
  O2 O 0.23037 0.23310 0.96278 1.00000
  O3 O 0.77508 0.77193 0.03164 1.00000
  O4 O 0.43101 0.42695 0.37083 1.00000
  O5 O 0.31879 0.69839 0.98929 1.00000
  O6 O 0.62396 0.03095 0.67389 1.00000
  O7 O 0.97126 0.35027 0.33721 1.00000
  F1 F 0.36988 0.95784 0.33494 1.00000
  F2 F 0.57206 0.56698 0.63626 1.00000
  F3 F 0.89401 0.89071 0.29945 1.00000
  F4 F 0.09341 0.10430 0.69839 1.00000
  F5 F 0.70561 0.30568 0.99419 1.00000
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