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VOF3

Alexandria ALEX

Alex-ID: agm005284153 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
VOF3
Alex-ID
agm005284153
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
304.78
ų
晶胞参数 a
5.4263
Å
晶胞参数 b
5.8412
Å
晶胞参数 c
9.6156
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
VOF3
V
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.7338
eV/atom
校正后总能量
-128.0304
eV
原始总能量
-118.4933
eV

电子结构

间接带隙
3.6021
eV
直接带隙
3.6146
eV
费米能级态密度
0.0000
总磁矩
0.2996
μB

其他信息

原型 ID

ABC3_648_spg14

分解产物

VOF3

计算时间

2023-05-08 15:27:04.629524

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: agm005284153).

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 agm005284153
data_agm005284153
_cell_length_a     5.42629
_cell_length_b     5.84124
_cell_length_c     9.61561
_cell_angle_alpha  90.00478
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.77832
_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 0.89111 0.66180 0.38021 1.00000
  V2 V 0.60889 0.66180 0.88021 1.00000
  V3 V 0.39111 0.33820 0.11979 1.00000
  V4 V 0.10889 0.33820 0.61979 1.00000
  O1 O 0.33793 0.21914 0.54688 1.00000
  O2 O 0.83793 0.78086 0.95312 1.00000
  O3 O 0.16207 0.21914 0.04688 1.00000
  O4 O 0.66207 0.78086 0.45312 1.00000
  F1 F 0.05644 0.89192 0.30781 1.00000
  F2 F 0.94356 0.10808 0.69219 1.00000
  F3 F 0.25840 0.46076 0.27486 1.00000
  F4 F 0.24160 0.46076 0.77486 1.00000
  F5 F 0.12636 0.65064 0.53644 1.00000
  F6 F 0.74160 0.53924 0.72514 1.00000
  F7 F 0.62636 0.34936 0.96356 1.00000
  F8 F 0.37364 0.65064 0.03644 1.00000
  F9 F 0.55644 0.10808 0.19219 1.00000
  F10 F 0.75840 0.53924 0.22514 1.00000
  F11 F 0.87364 0.34936 0.46356 1.00000
  F12 F 0.44356 0.89192 0.80781 1.00000
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