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VOF

Alexandria ALEX

Alex-ID: agm005239338 · 空间群: Pm (#6)

基础信息

化学式
VOF
Alex-ID
agm005239338
元素数
3
位点数
18
空间群
Pm (#6)
晶系
monoclinic
体积
209.21
ų
晶胞参数 a
3.1039
Å
晶胞参数 b
4.7438
Å
晶胞参数 c
14.2317
Å
α 角
86.73
°
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
6.00 · 33.3%
O
6.00 · 33.3%
F
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-2.7884
eV/atom
校正后总能量
-143.1749
eV
原始总能量
-128.8692
eV

电子结构

间接带隙
0.8705
eV
直接带隙
1.2569
eV
费米能级态密度
-0.0155
总磁矩
12.0000
μB

其他信息

原型 ID

ABC_127_spg31

分解产物

VOF

计算时间

2023-05-07 20:21:35.598512

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: agm005239338).

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 agm005239338
data_agm005239338
_cell_length_a     3.10391
_cell_length_b     4.74378
_cell_length_c     14.23167
_cell_angle_alpha  86.72655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.20865
_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 0.00000 0.04919 0.00085 1.00000
  V2 V 0.00000 0.00725 0.66657 1.00000
  V3 V 0.00000 0.97955 0.33287 1.00000
  V4 V 0.50000 0.52224 0.83352 1.00000
  V5 V 0.50000 0.49229 0.49962 1.00000
  V6 V 0.50000 0.44942 0.16716 1.00000
  O1 O 0.50000 0.20462 0.06669 1.00000
  O2 O 0.00000 0.31925 0.89779 1.00000
  O3 O 0.00000 0.28030 0.23518 1.00000
  O4 O 0.00000 0.29835 0.56579 1.00000
  O5 O 0.00000 0.71749 0.76706 1.00000
  O6 O 0.00000 0.68579 0.43192 1.00000
  F1 F 0.50000 0.21160 0.73021 1.00000
  F2 F 0.50000 0.17742 0.39873 1.00000
  F3 F 0.00000 0.69871 0.10178 1.00000
  F4 F 0.50000 0.81663 0.93854 1.00000
  F5 F 0.50000 0.80548 0.60108 1.00000
  F6 F 0.50000 0.78441 0.26464 1.00000
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