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V2(OF)3

Alexandria ALEX

Alex-ID: agm005277583 · 空间群: P1 (#1)

基础信息

化学式
V2(OF)3
Alex-ID
agm005277583
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
215.97
ų
晶胞参数 a
5.2904
Å
晶胞参数 b
5.3504
Å
晶胞参数 c
9.2374
Å
α 角
75.06
°
β 角
73.29
°
γ 角
60.57
°

组成

元素组成(原子分数)
组成信息
化学式
V2(OF)3
V
4.00 · 25.0%
O
6.00 · 37.5%
F
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-2.6581
eV/atom
校正后总能量
-117.2761
eV
原始总能量
-106.3344
eV

电子结构

间接带隙
1.5617
eV
直接带隙
1.6075
eV
费米能级态密度
0.0000
总磁矩
1.9999
μB

其他信息

原型 ID

A2B3C3_44_spg5

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-07 10:40:19.634397

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: agm005277583).

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 agm005277583
data_agm005277583
_cell_length_a     5.29045
_cell_length_b     5.35045
_cell_length_c     9.23737
_cell_angle_alpha  75.05979
_cell_angle_beta   73.28757
_cell_angle_gamma  60.56506
_cell_volume       215.96643
_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 0.96237 0.01196 0.99943 1.00000
  V2 V 0.72259 0.75450 0.76041 1.00000
  V3 V 0.53876 0.48873 0.49891 1.00000
  V4 V 0.25315 0.26523 0.26034 1.00000
  O1 O 0.39681 0.82651 0.87880 1.00000
  O2 O 0.85373 0.92509 0.87327 1.00000
  O3 O 0.31337 0.40945 0.37997 1.00000
  O4 O 0.66307 0.57472 0.61893 1.00000
  O5 O 0.64326 0.16328 0.12482 1.00000
  O6 O 0.84920 0.33756 0.36900 1.00000
  F1 F 0.11563 0.67032 0.62219 1.00000
  F2 F 0.08543 0.62917 0.11960 1.00000
  F3 F 0.40502 0.86634 0.37574 1.00000
  F4 F 0.18496 0.07956 0.12052 1.00000
  F5 F 0.56415 0.12846 0.62142 1.00000
  F6 F 0.94850 0.36912 0.87666 1.00000
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