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V3O5F3

Alexandria ALEX

Alex-ID: agm005231797 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
V3O5F3
Alex-ID
agm005231797
元素数
3
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
261.85
ų
晶胞参数 a
7.3313
Å
晶胞参数 b
7.3313
Å
晶胞参数 c
4.9991
Å
α 角
89.59
°
β 角
89.59
°
γ 角
102.95
°

组成

元素组成（原子分数）
组成信息
化学式
V3O5F3
V
6.00 · 27.3%
O
10.00 · 45.5%
F
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0700
eV/atom
形成能
-2.5723
eV/atom
校正后总能量
-169.4071
eV
原始总能量
-152.2922
eV

电子结构

间接带隙
1.0112
eV
直接带隙
1.0112
eV
费米能级态密度
-0.0071
总磁矩
4.0000
μB

其他信息

原型 ID

A3B3C5_37_spg9

分解产物

V4O9 VOF2 V2O5

计算时间

2023-05-09 04:02:59.035400

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: agm005231797).

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 agm005231797
data_agm005231797
_cell_length_a     7.33134
_cell_length_b     7.33134
_cell_length_c     4.99909
_cell_angle_alpha  89.59259
_cell_angle_beta   89.59259
_cell_angle_gamma  102.94644
_cell_volume       261.84666
_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 0.68801 0.82520 0.75469 1.00000
  V2 V 0.33319 0.66942 0.26221 1.00000
  V3 V 0.82520 0.68801 0.25469 1.00000
  V4 V 0.15771 0.34841 0.77703 1.00000
  V5 V 0.66942 0.33319 0.76221 1.00000
  V6 V 0.34841 0.15771 0.27703 1.00000
  O1 O 0.32324 0.92965 0.36435 1.00000
  O2 O 0.80940 0.90349 0.03535 1.00000
  O3 O 0.90349 0.80940 0.53535 1.00000
  O4 O 0.56315 0.69481 0.40495 1.00000
  O5 O 0.20630 0.54514 0.57753 1.00000
  O6 O 0.69481 0.56315 0.90495 1.00000
  O7 O 0.28954 0.43792 0.08146 1.00000
  O8 O 0.43792 0.28954 0.58146 1.00000
  O9 O 0.92965 0.32324 0.86435 1.00000
  O10 O 0.54514 0.20630 0.07753 1.00000
  F1 F 0.43490 0.79195 0.91661 1.00000
  F2 F 0.07248 0.67782 0.11789 1.00000
  F3 F 0.79195 0.43490 0.41661 1.00000
  F4 F 0.10726 0.18540 0.46538 1.00000
  F5 F 0.18540 0.10726 0.96538 1.00000
  F6 F 0.67782 0.07248 0.61789 1.00000
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