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V4(OF3)3

Alexandria ALEX

Alex-ID: agm005290249 · 空间群: P1 (#1)

基础信息

化学式
V4(OF3)3
Alex-ID
agm005290249
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
275.11
ų
晶胞参数 a
5.1892
Å
晶胞参数 b
5.1790
Å
晶胞参数 c
18.3278
Å
α 角
134.62
°
β 角
121.91
°
γ 角
81.90
°

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
0.1935
eV/atom
形成能
-2.7700
eV/atom
校正后总能量
-108.4544
eV
原始总能量
-99.6195
eV

电子结构

间接带隙
1.0900
eV
直接带隙
1.0984
eV
费米能级态密度
-0.0309
总磁矩
-0.9766
μB

其他信息

原型 ID

A3B4C9_56_spg1

分解产物

VOF2 V4OF11

计算时间

2023-05-08 06:51:56.350801

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: agm005290249).

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 agm005290249
data_agm005290249
_cell_length_a     5.18919
_cell_length_b     5.17903
_cell_length_c     18.32776
_cell_angle_alpha  134.62156
_cell_angle_beta   121.90887
_cell_angle_gamma  81.90421
_cell_volume       275.11027
_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 0.69338 0.61750 0.23805 1.00000
  V2 V 0.13179 0.34487 0.53469 1.00000
  V3 V 0.31057 0.15633 0.77742 1.00000
  V4 V 0.24446 0.64972 0.04387 1.00000
  O1 O 0.25565 0.47065 0.77813 1.00000
  O2 O 0.34838 0.08080 0.10475 1.00000
  O3 O 0.97813 0.71320 0.63134 1.00000
  F1 F 0.29958 0.76188 0.17721 1.00000
  F2 F 0.72055 0.84003 0.38243 1.00000
  F3 F 0.60584 0.50474 0.09262 1.00000
  F4 F 0.03376 0.18193 0.38722 1.00000
  F5 F 0.00875 0.41732 0.24603 1.00000
  F6 F 0.52461 0.89797 0.70007 1.00000
  F7 F 0.38490 0.15161 0.58664 1.00000
  F8 F 0.19019 0.29653 0.88119 1.00000
  F9 F 0.76947 0.41491 0.93834 1.00000
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