导航

HEAS Data Platform · 材料科学计算数据库

VNO3

Alexandria ALEX

Alex-ID: agm005286971 · 空间群: Pbcm (#57)

基础信息

化学式
VNO3
Alex-ID
agm005286971
元素数
3
位点数
20
空间群
Pbcm (#57)
晶系
orthorhombic
体积
359.40
ų
晶胞参数 a
3.2068
Å
晶胞参数 b
5.8638
Å
晶胞参数 c
19.1127
Å
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
VNO3
V
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3449
eV/atom
形成能
-1.4191
eV/atom
校正后总能量
-156.1646
eV
原始总能量
-141.0091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0323
eV
费米能级态密度
6.5903
总磁矩
8.0092
μB

其他信息

原型 ID

ABC3_4544_spg57

分解产物

V3N2O7 NO2

计算时间

2023-05-08 10:58:11.634364

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: agm005286971).

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 agm005286971
data_agm005286971
_cell_length_a     3.20682
_cell_length_b     5.86377
_cell_length_c     19.11272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.39588
_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 0.32646 0.25000 0.69541 1.00000
  V2 V 0.67354 0.75000 0.30459 1.00000
  V3 V 0.32646 0.75000 0.80459 1.00000
  V4 V 0.67354 0.25000 0.19541 1.00000
  N1 N 0.41659 0.25000 0.95947 1.00000
  N2 N 0.58341 0.75000 0.04053 1.00000
  N3 N 0.41659 0.75000 0.54053 1.00000
  N4 N 0.58341 0.25000 0.45947 1.00000
  O1 O 0.32718 0.00000 0.75000 1.00000
  O2 O 0.67282 0.50000 0.25000 1.00000
  O3 O 0.67282 0.00000 0.25000 1.00000
  O4 O 0.32718 0.50000 0.75000 1.00000
  O5 O 0.82657 0.25000 0.64892 1.00000
  O6 O 0.17343 0.75000 0.35108 1.00000
  O7 O 0.82657 0.75000 0.85108 1.00000
  O8 O 0.17343 0.25000 0.14892 1.00000
  O9 O 0.33295 0.25000 0.50359 1.00000
  O10 O 0.66705 0.75000 0.49641 1.00000
  O11 O 0.33295 0.75000 0.99641 1.00000
  O12 O 0.66705 0.25000 0.00359 1.00000
获取直接链接