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V4(OF3)3

Alexandria ALEX

Alex-ID: agm005229835 · 空间群: C2 (#5)

基础信息

化学式
V4(OF3)3
Alex-ID
agm005229835
元素数
3
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
217.98
ų
晶胞参数 a
5.4127
Å
晶胞参数 b
5.4127
Å
晶胞参数 c
9.1873
Å
α 角
73.75
°
β 角
73.75
°
γ 角
58.78
°

组成

元素组成(原子分数)
组成信息
化学式
V4(OF3)3
V
4.00 · 25.0%
O
3.00 · 18.8%
F
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-2.9554
eV/atom
校正后总能量
-111.4205
eV
原始总能量
-102.5856
eV

电子结构

间接带隙
0.7934
eV
直接带隙
1.1424
eV
费米能级态密度
-0.0584
总磁矩
5.0000
μB

其他信息

原型 ID

A3B4C9_0_spg1

分解产物

VOF2 V4OF11

计算时间

2023-05-07 09:53:39.247343

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: agm005229835).

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 agm005229835
data_agm005229835
_cell_length_a     5.41275
_cell_length_b     5.41275
_cell_length_c     9.18727
_cell_angle_alpha  73.74851
_cell_angle_beta   73.74851
_cell_angle_gamma  58.77595
_cell_volume       217.98207
_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 0.47736 0.74850 0.62073 1.00000
  V2 V 0.25150 0.52264 0.37927 1.00000
  V3 V 0.02444 0.21568 0.13035 1.00000
  V4 V 0.78432 0.97556 0.86965 1.00000
  O1 O 0.31065 0.68935 0.50000 1.00000
  O2 O 0.13870 0.83384 0.78691 1.00000
  O3 O 0.16616 0.86130 0.21309 1.00000
  F1 F 0.66964 0.33582 0.28853 1.00000
  F2 F 0.66418 0.33036 0.71147 1.00000
  F3 F 0.67673 0.79828 0.75380 1.00000
  F4 F 0.32015 0.16755 0.54031 1.00000
  F5 F 0.34820 0.16853 0.95872 1.00000
  F6 F 0.20172 0.32327 0.24620 1.00000
  F7 F 0.80233 0.19767 0.00000 1.00000
  F8 F 0.83147 0.65180 0.04128 1.00000
  F9 F 0.83245 0.67985 0.45969 1.00000
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