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VOF

Alexandria ALEX

Alex-ID: agm005246516 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
VOF
Alex-ID
agm005246516
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
129.42
ų
晶胞参数 a
4.9832
Å
晶胞参数 b
5.1202
Å
晶胞参数 c
5.1786
Å
α 角
78.38
°
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
0.0190
eV/atom
形成能
-2.8082
eV/atom
校正后总能量
-95.6879
eV
原始总能量
-86.1507
eV

电子结构

间接带隙
1.5332
eV
直接带隙
1.5332
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

ABC_109_spg14

分解产物

VOF

计算时间

2023-05-06 00:51:37.160449

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: agm005246516).

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 agm005246516
data_agm005246516
_cell_length_a     4.98320
_cell_length_b     5.12022
_cell_length_c     5.17859
_cell_angle_alpha  78.37844
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.42337
_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 0.02924 0.20552 0.19690 1.00000
  V2 V 0.47076 0.70552 0.19690 1.00000
  V3 V 0.52924 0.29448 0.80310 1.00000
  V4 V 0.97076 0.79448 0.80310 1.00000
  O1 O 0.25313 0.00921 0.95960 1.00000
  O2 O 0.24687 0.50921 0.95960 1.00000
  O3 O 0.75313 0.49079 0.04040 1.00000
  O4 O 0.74687 0.99079 0.04040 1.00000
  F1 F 0.79994 0.13524 0.54898 1.00000
  F2 F 0.70006 0.63524 0.54898 1.00000
  F3 F 0.29994 0.36476 0.45102 1.00000
  F4 F 0.20006 0.86476 0.45102 1.00000
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