V2O3

Alexandria ALEX

Alex-ID: agm005290988 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

V2O3

Alex-ID

agm005290988

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

313.86

Å³

晶胞参数 a

3.1126

晶胞参数 b

7.6505

晶胞参数 c

13.3324

α 角

81.33

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V2O3

12.00 · 40.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0521

eV/atom

形成能

-2.4404

eV/atom

校正后总能量

-271.8839

原始总能量

-239.0586

电子结构

间接带隙

1.0914

直接带隙

1.1621

费米能级态密度

-0.0153

总磁矩

24.0000

μB

其他信息

原型 ID

A2B3_20_spg11

分解产物

V2O3

计算时间

2023-05-15 02:56:02.613714

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: agm005290988).

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 agm005290988
data_agm005290988
_cell_length_a     3.11263
_cell_length_b     7.65052
_cell_length_c     13.33244
_cell_angle_alpha  81.33380
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.86369
_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 0.25000 0.81338 0.01632 1.00000
  V2 V 0.25000 0.45191 0.11277 1.00000
  V3 V 0.75000 0.82214 0.21714 1.00000
  V4 V 0.75000 0.18292 0.28259 1.00000
  V5 V 0.25000 0.50232 0.40087 1.00000
  V6 V 0.25000 0.87287 0.42935 1.00000
  V7 V 0.75000 0.12713 0.57065 1.00000
  V8 V 0.75000 0.49768 0.59913 1.00000
  V9 V 0.25000 0.81708 0.71741 1.00000
  V10 V 0.25000 0.17786 0.78286 1.00000
  V11 V 0.75000 0.54809 0.88723 1.00000
  V12 V 0.75000 0.18662 0.98368 1.00000
  O1 O 0.75000 0.62022 0.02571 1.00000
  O2 O 0.75000 0.27780 0.13446 1.00000
  O3 O 0.75000 0.94578 0.07412 1.00000
  O4 O 0.25000 0.68526 0.17190 1.00000
  O5 O 0.25000 0.34827 0.29259 1.00000
  O6 O 0.25000 0.98295 0.27120 1.00000
  O7 O 0.75000 0.69514 0.36054 1.00000
  O8 O 0.75000 0.04049 0.42521 1.00000
  O9 O 0.75000 0.36696 0.47434 1.00000
  O10 O 0.25000 0.63304 0.52566 1.00000
  O11 O 0.25000 0.95951 0.57479 1.00000
  O12 O 0.25000 0.30486 0.63946 1.00000
  O13 O 0.75000 0.01705 0.72880 1.00000
  O14 O 0.75000 0.65173 0.70741 1.00000
  O15 O 0.75000 0.31474 0.82810 1.00000
  O16 O 0.25000 0.05422 0.92588 1.00000
  O17 O 0.25000 0.72220 0.86554 1.00000
  O18 O 0.25000 0.37978 0.97429 1.00000

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