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V4(OF3)3

Alexandria ALEX

Alex-ID: agm005279740 · 空间群: P1 (#1)

基础信息

化学式
V4(OF3)3
Alex-ID
agm005279740
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
216.93
ų
晶胞参数 a
5.2630
Å
晶胞参数 b
5.4300
Å
晶胞参数 c
7.5945
Å
α 角
91.74
°
β 角
89.97
°
γ 角
90.28
°

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
0.0171
eV/atom
形成能
-2.9464
eV/atom
校正后总能量
-111.2771
eV
原始总能量
-102.4422
eV

电子结构

间接带隙
1.7706
eV
直接带隙
1.8503
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

A3B4C9_23_spg1

分解产物

VOF2 V4OF11

计算时间

2023-05-07 09:40:03.422426

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: agm005279740).

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 agm005279740
data_agm005279740
_cell_length_a     5.26298
_cell_length_b     5.43000
_cell_length_c     7.59453
_cell_angle_alpha  91.74320
_cell_angle_beta   89.96658
_cell_angle_gamma  90.28383
_cell_volume       216.93337
_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 0.52089 0.52224 0.50540 1.00000
  V2 V 0.47129 0.53073 0.00564 1.00000
  V3 V 0.00313 0.99665 0.49971 1.00000
  V4 V 0.96678 0.02677 0.99386 1.00000
  O1 O 0.27233 0.76484 0.03560 1.00000
  O2 O 0.70800 0.77235 0.53837 1.00000
  O3 O 0.73485 0.22689 0.96157 1.00000
  F1 F 0.09785 0.99688 0.75076 1.00000
  F2 F 0.20929 0.70027 0.45375 1.00000
  F3 F 0.23517 0.26324 0.05587 1.00000
  F4 F 0.30032 0.21829 0.45760 1.00000
  F5 F 0.40688 0.48209 0.75027 1.00000
  F6 F 0.59304 0.49845 0.24950 1.00000
  F7 F 0.77646 0.72038 0.94579 1.00000
  F8 F 0.79298 0.28687 0.54830 1.00000
  F9 F 0.91074 0.99308 0.24801 1.00000
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