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V4O7F5

Alexandria ALEX

Alex-ID: agm005277384 · 空间群: P1 (#1)

基础信息

化学式
V4O7F5
Alex-ID
agm005277384
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
214.93
ų
晶胞参数 a
5.3377
Å
晶胞参数 b
5.2990
Å
晶胞参数 c
9.1001
Å
α 角
75.18
°
β 角
74.01
°
γ 角
61.42
°

组成

元素组成(原子分数)
组成信息
化学式
V4O7F5
V
4.00 · 25.0%
O
7.00 · 43.8%
F
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0424
eV/atom
形成能
-2.5397
eV/atom
校正后总能量
-118.9204
eV
原始总能量
-107.2764
eV

电子结构

间接带隙
1.5602
eV
直接带隙
1.6097
eV
费米能级态密度
0.0000
总磁矩
0.9973
μB

其他信息

原型 ID

A4B5C7_3_spg1

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-07 13:13:00.919981

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: agm005277384).

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 agm005277384
data_agm005277384
_cell_length_a     5.33766
_cell_length_b     5.29898
_cell_length_c     9.10012
_cell_angle_alpha  75.17577
_cell_angle_beta   74.00593
_cell_angle_gamma  61.42474
_cell_volume       214.92790
_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 0.21223 0.26718 0.26423 1.00000
  V2 V 0.45968 0.50136 0.49964 1.00000
  V3 V 0.70036 0.75469 0.75667 1.00000
  V4 V 0.96334 0.01190 0.02323 1.00000
  O1 O 0.14052 0.58014 0.61345 1.00000
  O2 O 0.08966 0.09019 0.14925 1.00000
  O3 O 0.62316 0.08564 0.10909 1.00000
  O4 O 0.61133 0.60357 0.65080 1.00000
  O5 O 0.42589 0.39829 0.34549 1.00000
  O6 O 0.39585 0.90958 0.87818 1.00000
  O7 O 0.89741 0.41166 0.38162 1.00000
  F1 F 0.13620 0.59895 0.09061 1.00000
  F2 F 0.38499 0.89271 0.40037 1.00000
  F3 F 0.65666 0.10041 0.60258 1.00000
  F4 F 0.87858 0.39593 0.89486 1.00000
  F5 F 0.92414 0.89778 0.83994 1.00000
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