VOF3

Alexandria ALEX

Alex-ID: agm005276591 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

VOF3

Alex-ID

agm005276591

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

286.34

Å³

晶胞参数 a

5.2706

晶胞参数 b

5.6429

晶胞参数 c

9.6299

α 角

89.20

β 角

89.74

γ 角

89.13

组成

元素组成（原子分数）

组成信息

化学式

VOF3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0549

eV/atom

形成能

-2.6789

eV/atom

校正后总能量

-126.9320

原始总能量

-117.3948

电子结构

间接带隙

1.8259

直接带隙

1.8259

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_9706_spg1

分解产物

VOF3

计算时间

2023-05-08 16:41:53.801373

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: agm005276591).

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 agm005276591
data_agm005276591
_cell_length_a     5.27063
_cell_length_b     5.64286
_cell_length_c     9.62994
_cell_angle_alpha  89.20388
_cell_angle_beta   89.73980
_cell_angle_gamma  89.12577
_cell_volume       286.34475
_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 0.57846 0.76769 0.25522 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  V3 V 0.42154 0.23231 0.74478 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77211 0.92737 0.14684 1.00000
  O2 O 0.77944 0.68872 0.38796 1.00000
  O3 O 0.22056 0.31128 0.61204 1.00000
  O4 O 0.22789 0.07263 0.85316 1.00000
  F1 F 0.61519 0.01351 0.66706 1.00000
  F2 F 0.25679 0.83897 0.09192 1.00000
  F3 F 0.09185 0.75613 0.59211 1.00000
  F4 F 0.91772 0.73410 0.91556 1.00000
  F5 F 0.25975 0.54836 0.37546 1.00000
  F6 F 0.44293 0.50159 0.83330 1.00000
  F7 F 0.55707 0.49841 0.16670 1.00000
  F8 F 0.74025 0.45164 0.62454 1.00000
  F9 F 0.08228 0.26590 0.08444 1.00000
  F10 F 0.90815 0.24387 0.40789 1.00000
  F11 F 0.74321 0.16103 0.90808 1.00000
  F12 F 0.38481 0.98649 0.33294 1.00000

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