V5O7

Alexandria ALEX

Alex-ID: agm005274267 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

V5O7

Alex-ID

agm005274267

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

293.62

Å³

晶胞参数 a

5.3410

晶胞参数 b

5.3410

晶胞参数 c

18.9250

α 角

90.00

β 角

90.00

γ 角

147.05

组成

元素组成（原子分数）

组成信息

化学式

V5O7

10.00 · 41.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.1951

eV/atom

形成能

-2.2282

eV/atom

校正后总能量

-214.0769

原始总能量

-187.4248

电子结构

间接带隙

0.5361

直接带隙

0.5388

费米能级态密度

-0.1649

总磁矩

22.0000

μB

其他信息

原型 ID

A5B7_53_spg63

分解产物

V2O3 V

计算时间

2023-05-10 02:34:02.155304

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: agm005274267).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005274267
data_agm005274267
_cell_length_a     5.34097
_cell_length_b     5.34097
_cell_length_c     18.92504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.05124
_cell_volume       293.62090
_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 0.73317 0.26683 0.57571 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.26683 0.73317 0.42429 1.00000
  V5 V 0.26683 0.73317 0.07571 1.00000
  V6 V 0.73317 0.26683 0.92429 1.00000
  V7 V 0.52394 0.47606 0.15782 1.00000
  V8 V 0.47606 0.52394 0.84218 1.00000
  V9 V 0.47606 0.52394 0.65782 1.00000
  V10 V 0.52394 0.47606 0.34218 1.00000
  O1 O 0.35318 0.64682 0.97355 1.00000
  O2 O 0.64682 0.35318 0.02645 1.00000
  O3 O 0.64682 0.35318 0.47355 1.00000
  O4 O 0.35318 0.64682 0.52645 1.00000
  O5 O 0.85245 0.14755 0.84745 1.00000
  O6 O 0.14755 0.85245 0.15255 1.00000
  O7 O 0.14755 0.85245 0.34745 1.00000
  O8 O 0.85245 0.14755 0.65255 1.00000
  O9 O 0.09909 0.90091 0.89689 1.00000
  O10 O 0.90091 0.09909 0.10311 1.00000
  O11 O 0.90091 0.09909 0.39689 1.00000
  O12 O 0.09909 0.90091 0.60311 1.00000
  O13 O 0.51669 0.48331 0.75000 1.00000
  O14 O 0.48331 0.51669 0.25000 1.00000

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