VO2

Alexandria ALEX

Alex-ID: agm005283609 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

VO2

Alex-ID

agm005283609

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

447.75

Å³

晶胞参数 a

6.0087

晶胞参数 b

6.0203

晶胞参数 c

14.2242

α 角

89.80

β 角

90.54

γ 角

119.52

组成

元素组成（原子分数）

组成信息

化学式

VO2

12.00 · 33.3%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.1509

eV/atom

形成能

-2.3072

eV/atom

校正后总能量

-311.4776

原始总能量

-274.4386

电子结构

间接带隙

0.8685

直接带隙

0.9047

费米能级态密度

-0.0652

总磁矩

12.0000

μB

其他信息

原型 ID

AB2_2044_spg156

分解产物

VO2

计算时间

2024-10-12 22:20:12

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: agm005283609).

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 agm005283609
data_agm005283609
_cell_length_a     6.00873
_cell_length_b     6.02034
_cell_length_c     14.22420
_cell_angle_alpha  89.80033
_cell_angle_beta   90.54201
_cell_angle_gamma  119.51677
_cell_volume       447.75118
_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 0.31093 0.62919 0.83471 1.00000
  V2 V 0.86567 0.67279 0.83444 1.00000
  V3 V 0.97538 0.97176 0.51005 1.00000
  V4 V 0.82222 0.18114 0.83464 1.00000
  V5 V 0.53115 0.02320 0.50243 1.00000
  V6 V 0.30748 0.18649 0.34615 1.00000
  V7 V 0.33357 0.16743 0.71629 1.00000
  V8 V 0.65371 0.29341 0.18109 1.00000
  V9 V 0.49217 0.53298 0.50607 1.00000
  V10 V 0.18013 0.32711 0.16168 1.00000
  V11 V 0.17078 0.83782 0.16358 1.00000
  V12 V 0.66757 0.82688 0.04281 1.00000
  O1 O 0.70200 0.33411 0.90181 1.00000
  O2 O 0.99746 0.49347 0.75745 1.00000
  O3 O 0.16544 0.35736 0.90196 1.00000
  O4 O 0.13816 0.79326 0.90307 1.00000
  O5 O 0.35052 0.68265 0.56430 1.00000
  O6 O 0.50654 0.49717 0.75828 1.00000
  O7 O 0.66988 0.84417 0.42938 1.00000
  O8 O 0.48524 0.98767 0.76091 1.00000
  O9 O 0.66733 0.82808 0.90901 1.00000
  O10 O 0.82667 0.68680 0.57045 1.00000
  O11 O 0.81440 0.15294 0.56787 1.00000
  O12 O 0.00319 0.00412 0.76201 1.00000
  O13 O 0.05944 0.02846 0.24842 1.00000
  O14 O 0.19620 0.90134 0.42151 1.00000
  O15 O 0.17197 0.31819 0.42007 1.00000
  O16 O 0.35485 0.16882 0.09698 1.00000
  O17 O 0.33086 0.17809 0.58308 1.00000
  O18 O 0.48929 0.01496 0.24905 1.00000
  O19 O 0.48608 0.44358 0.25115 1.00000
  O20 O 0.60431 0.32526 0.42121 1.00000
  O21 O 0.82338 0.13370 0.08822 1.00000
  O22 O 0.82216 0.67418 0.08642 1.00000
  O23 O 0.00044 0.49554 0.21719 1.00000
  O24 O 0.35674 0.67257 0.08587 1.00000

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