VOF2

Alexandria ALEX

Alex-ID: agm005259283 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

VOF2

Alex-ID

agm005259283

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

321.90

Å³

晶胞参数 a

5.2745

晶胞参数 b

5.2678

晶胞参数 c

13.3267

α 角

90.03

β 角

90.26

γ 角

119.62

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

0.0120

eV/atom

形成能

-2.8670

eV/atom

校正后总能量

-170.3150

原始总能量

-156.0093

电子结构

间接带隙

1.7664

直接带隙

1.8235

费米能级态密度

0.0000

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

2023-05-10 05:21:45.971675

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: agm005259283).

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 agm005259283
data_agm005259283
_cell_length_a     5.27452
_cell_length_b     5.26782
_cell_length_c     13.32667
_cell_angle_alpha  90.02850
_cell_angle_beta   90.26309
_cell_angle_gamma  119.61592
_cell_volume       321.90414
_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 0.97043 0.97529 0.50623 1.00000
  V2 V 0.02333 0.00991 0.00689 1.00000
  V3 V 0.34742 0.70848 0.17307 1.00000
  V4 V 0.65957 0.34938 0.34062 1.00000
  V5 V 0.36750 0.65540 0.67286 1.00000
  V6 V 0.68268 0.31828 0.84067 1.00000
  O1 O 0.22182 0.90858 0.07974 1.00000
  O2 O 0.55641 0.55681 0.74878 1.00000
  O3 O 0.75858 0.63940 0.41778 1.00000
  O4 O 0.54923 0.99416 0.24831 1.00000
  O5 O 0.68680 0.90043 0.58262 1.00000
  O6 O 0.77812 0.12675 0.91788 1.00000
  F1 F 0.40152 0.41636 0.25110 1.00000
  F2 F 0.97419 0.56945 0.24376 1.00000
  F3 F 0.11708 0.76206 0.58414 1.00000
  F4 F 0.34803 0.27447 0.91980 1.00000
  F5 F 0.32073 0.07077 0.41734 1.00000
  F6 F 0.98498 0.41028 0.73976 1.00000
  F7 F 0.09050 0.34630 0.08653 1.00000
  F8 F 0.41484 0.99047 0.75386 1.00000
  F9 F 0.25723 0.33749 0.57522 1.00000
  F10 F 0.92571 0.70065 0.90506 1.00000
  F11 F 0.65452 0.75793 0.07867 1.00000
  F12 F 0.90879 0.22090 0.40932 1.00000

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