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V4O5F7

Alexandria ALEX

Alex-ID: agm005254890 · 空间群: P1 (#1)

基础信息

化学式
V4O5F7
Alex-ID
agm005254890
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
204.68
ų
晶胞参数 a
5.3937
Å
晶胞参数 b
5.1381
Å
晶胞参数 c
8.7032
Å
α 角
77.41
°
β 角
107.10
°
γ 角
116.83
°

组成

元素组成(原子分数)
组成信息
化学式
V4O5F7
V
4.00 · 25.0%
O
5.00 · 31.3%
F
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.0663
eV/atom
形成能
-2.7137
eV/atom
校正后总能量
-114.6289
eV
原始总能量
-104.3895
eV

电子结构

间接带隙
1.3840
eV
直接带隙
1.3840
eV
费米能级态密度
-0.0004
总磁矩
3.0000
μB

其他信息

原型 ID

A4B5C7_16_spg1

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-07 17:50:53.680655

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: agm005254890).

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 agm005254890
data_agm005254890
_cell_length_a     5.39367
_cell_length_b     5.13808
_cell_length_c     8.70319
_cell_angle_alpha  77.40937
_cell_angle_beta   107.10316
_cell_angle_gamma  116.82915
_cell_volume       204.68112
_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 0.72189 0.63276 0.74007 1.00000
  V2 V 0.93318 0.32658 0.49795 1.00000
  V3 V 0.23912 0.11189 0.26951 1.00000
  V4 V 0.00749 0.55663 0.08381 1.00000
  O1 O 0.70298 0.38027 0.94370 1.00000
  O2 O 0.86848 0.45296 0.65259 1.00000
  O3 O 0.02677 0.31867 0.29388 1.00000
  O4 O 0.58570 0.32168 0.36281 1.00000
  O5 O 0.81723 0.97062 0.55795 1.00000
  F1 F 0.14743 0.80273 0.43901 1.00000
  F2 F 0.55154 0.82152 0.78841 1.00000
  F3 F 0.33122 0.40096 0.60441 1.00000
  F4 F 0.08287 0.84404 0.87783 1.00000
  F5 F 0.23628 0.36570 0.06373 1.00000
  F6 F 0.88016 0.81512 0.14524 1.00000
  F7 F 0.36765 0.87788 0.17912 1.00000
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