VOF2

Alexandria ALEX

Alex-ID: agm003232091 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

VOF2

Alex-ID

agm003232091

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

324.35

Å³

晶胞参数 a

5.2742

晶胞参数 b

5.3104

晶胞参数 c

13.3382

α 角

88.93

β 角

89.86

γ 角

60.27

组成

元素组成（原子分数）

组成信息

化学式

VOF2

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0327

eV/atom

形成能

-2.8463

eV/atom

校正后总能量

-169.8195

原始总能量

-155.5138

电子结构

间接带隙

1.3710

直接带隙

1.3824

费米能级态密度

-0.0008

总磁矩

6.0000

μB

其他信息

原型 ID

ABC2_208_spg2

分解产物

VOF2

计算时间

2021-12-11 15:54:08.756874

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: agm003232091).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003232091
data_agm003232091
_cell_length_a     5.27425
_cell_length_b     5.31039
_cell_length_c     13.33821
_cell_angle_alpha  88.93122
_cell_angle_beta   89.85661
_cell_angle_gamma  60.27319
_cell_volume       324.35132
_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 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.37755 0.34357 0.83347 1.00000
  V4 V 0.69742 0.66366 0.66284 1.00000
  V5 V 0.30258 0.33634 0.33716 1.00000
  V6 V 0.62245 0.65643 0.16653 1.00000
  O1 O 0.66098 0.23443 0.91520 1.00000
  O2 O 0.89097 0.76133 0.58735 1.00000
  O3 O 0.55728 0.45600 0.24955 1.00000
  O4 O 0.44272 0.54400 0.75045 1.00000
  O5 O 0.10903 0.23867 0.41265 1.00000
  O6 O 0.33902 0.76557 0.08480 1.00000
  F1 F 0.01478 0.40663 0.75296 1.00000
  F2 F 0.57556 0.98481 0.75883 1.00000
  F3 F 0.67520 0.08460 0.40947 1.00000
  F4 F 0.90325 0.34678 0.08811 1.00000
  F5 F 0.74597 0.33472 0.58313 1.00000
  F6 F 0.42444 0.01519 0.24117 1.00000
  F7 F 0.98522 0.59337 0.24704 1.00000
  F8 F 0.23638 0.09978 0.91457 1.00000
  F9 F 0.76362 0.90022 0.08543 1.00000
  F10 F 0.25403 0.66528 0.41687 1.00000
  F11 F 0.09675 0.65322 0.91189 1.00000
  F12 F 0.32480 0.91540 0.59053 1.00000

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