V9O13

Alexandria ALEX

Alex-ID: agm005233699 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

V9O13

Alex-ID

agm005233699

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

263.95

Å³

晶胞参数 a

5.3741

晶胞参数 b

5.3741

晶胞参数 c

17.6213

α 角

80.85

β 角

80.85

γ 角

31.73

组成

元素组成（原子分数）

组成信息

化学式

V9O13

9.00 · 40.9%

13.00 · 59.1%

能量与稳定性

凸包上方能量

0.2053

eV/atom

形成能

-2.2494

eV/atom

校正后总能量

-196.0108

原始总能量

-171.7431

电子结构

间接带隙

0.0000

直接带隙

0.0965

费米能级态密度

2.4707

总磁矩

19.0000

μB

其他信息

原型 ID

A9B13_5_spg12

分解产物

V2O3 V

计算时间

2023-05-09 04:43:29.131626

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: agm005233699).

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 agm005233699
data_agm005233699
_cell_length_a     5.37411
_cell_length_b     5.37411
_cell_length_c     17.62127
_cell_angle_alpha  80.84711
_cell_angle_beta   80.84711
_cell_angle_gamma  31.72763
_cell_volume       263.94750
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.35588 0.35588 0.04349 1.00000
  V3 V 0.64412 0.64412 0.95651 1.00000
  V4 V 0.26348 0.26348 0.41726 1.00000
  V5 V 0.73652 0.73652 0.58274 1.00000
  V6 V 0.06769 0.06769 0.12427 1.00000
  V7 V 0.93231 0.93231 0.87573 1.00000
  V8 V 0.03887 0.03887 0.32139 1.00000
  V9 V 0.96113 0.96113 0.67861 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.11604 0.11604 0.22899 1.00000
  O3 O 0.88396 0.88396 0.77101 1.00000
  O4 O 0.70727 0.70727 0.06958 1.00000
  O5 O 0.29273 0.29273 0.93042 1.00000
  O6 O 0.44758 0.44758 0.13696 1.00000
  O7 O 0.55242 0.55242 0.86304 1.00000
  O8 O 0.41674 0.41674 0.32763 1.00000
  O9 O 0.58326 0.58326 0.67237 1.00000
  O10 O 0.62770 0.62770 0.38566 1.00000
  O11 O 0.37230 0.37230 0.61434 1.00000
  O12 O 0.86853 0.86853 0.47288 1.00000
  O13 O 0.13147 0.13147 0.52712 1.00000

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