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VOF

Alexandria ALEX

Alex-ID: agm005269971 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
VOF
Alex-ID
agm005269971
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
125.83
ų
晶胞参数 a
3.3144
Å
晶胞参数 b
3.7754
Å
晶胞参数 c
10.0561
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
VOF
V
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-2.7896
eV/atom
校正后总能量
-95.4643
eV
原始总能量
-85.9271
eV

电子结构

间接带隙
1.9672
eV
直接带隙
2.1029
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

ABC_7497_spg19

分解产物

VOF

计算时间

2023-05-06 00:50:17.674011

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: agm005269971).

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 agm005269971
data_agm005269971
_cell_length_a     3.31439
_cell_length_b     3.77540
_cell_length_c     10.05609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.83357
_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 0.24941 0.01437 0.39925 1.00000
  V2 V 0.74941 0.48563 0.60075 1.00000
  V3 V 0.75059 0.51437 0.10075 1.00000
  V4 V 0.25059 0.98563 0.89925 1.00000
  O1 O 0.74932 0.99305 0.52101 1.00000
  O2 O 0.24932 0.50695 0.47899 1.00000
  O3 O 0.25068 0.49305 0.97899 1.00000
  O4 O 0.75068 0.00695 0.02101 1.00000
  F1 F 0.74985 0.18176 0.27751 1.00000
  F2 F 0.24985 0.31824 0.72249 1.00000
  F3 F 0.25015 0.68176 0.22249 1.00000
  F4 F 0.75015 0.81824 0.77751 1.00000
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