导航

HEAS Data Platform · 材料科学计算数据库

VO3

Alexandria ALEX

Alex-ID: agm005274408 · 空间群: C2/m (#12)

基础信息

化学式
VO3
Alex-ID
agm005274408
元素数
2
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
249.23
ų
晶胞参数 a
6.1401
Å
晶胞参数 b
6.1401
Å
晶胞参数 c
11.6201
Å
α 角
85.99
°
β 角
85.99
°
γ 角
34.78
°

组成

元素组成(原子分数)
组成信息
化学式
VO3
V
4.00 · 25.0%
O
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0616
eV/atom
校正后总能量
-128.9586
eV
原始总能量
-113.8031
eV

电子结构

间接带隙
0.1030
eV
直接带隙
0.1114
eV
费米能级态密度
4.0276
总磁矩
2.0048
μB

其他信息

原型 ID

AB3_1731_spg12

分解产物

VO3

计算时间

2022-12-12 14:30:56.359358

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: agm005274408).

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 agm005274408
data_agm005274408
_cell_length_a     6.14010
_cell_length_b     6.14010
_cell_length_c     11.62011
_cell_angle_alpha  85.98602
_cell_angle_beta   85.98602
_cell_angle_gamma  34.78177
_cell_volume       249.23500
_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 0.07627 0.07627 0.85684 1.00000
  V2 V 0.92373 0.92373 0.14316 1.00000
  V3 V 0.78491 0.78491 0.85302 1.00000
  V4 V 0.21509 0.21509 0.14698 1.00000
  O1 O 0.61300 0.61300 0.88464 1.00000
  O2 O 0.38700 0.38700 0.11536 1.00000
  O3 O 0.92577 0.92577 0.91236 1.00000
  O4 O 0.07423 0.07423 0.08764 1.00000
  O5 O 0.24723 0.24723 0.88863 1.00000
  O6 O 0.75277 0.75277 0.11137 1.00000
  O7 O 0.07121 0.07121 0.71984 1.00000
  O8 O 0.92879 0.92879 0.28016 1.00000
  O9 O 0.80984 0.80984 0.71624 1.00000
  O10 O 0.19016 0.19016 0.28376 1.00000
  O11 O 0.44822 0.44822 0.51371 1.00000
  O12 O 0.55178 0.55178 0.48629 1.00000
获取直接链接