VO2

Alexandria ALEX

Alex-ID: agm005220079 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

VO2

Alex-ID

agm005220079

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

136.15

Å³

晶胞参数 a

3.0630

晶胞参数 b

4.7773

晶胞参数 c

9.3043

α 角

90.00

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

VO2

4.00 · 33.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0309

eV/atom

形成能

-2.4271

eV/atom

校正后总能量

-105.2657

原始总能量

-92.9194

电子结构

间接带隙

1.3313

直接带隙

1.3953

费米能级态密度

-0.0006

总磁矩

4.0000

μB

其他信息

原型 ID

AB2_3375_spg62

分解产物

VO2

计算时间

2023-05-05 07:25:06.225415

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: agm005220079).

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 agm005220079
data_agm005220079
_cell_length_a     3.06296
_cell_length_b     4.77731
_cell_length_c     9.30433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.14772
_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 0.50290 0.63675 1.00000
  V2 V 0.25000 0.99710 0.13675 1.00000
  V3 V 0.75000 0.49710 0.36325 1.00000
  V4 V 0.75000 0.00290 0.86325 1.00000
  O1 O 0.75000 0.30210 0.53513 1.00000
  O2 O 0.25000 0.80210 0.96487 1.00000
  O3 O 0.75000 0.19790 0.03513 1.00000
  O4 O 0.25000 0.69790 0.46487 1.00000
  O5 O 0.75000 0.80450 0.22694 1.00000
  O6 O 0.75000 0.69550 0.72694 1.00000
  O7 O 0.25000 0.19550 0.77306 1.00000
  O8 O 0.25000 0.30450 0.27306 1.00000

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