VO2F3

Alexandria ALEX

Alex-ID: agm005253159 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

VO2F3

Alex-ID

agm005253159

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

365.85

Å³

晶胞参数 a

9.8226

晶胞参数 b

5.4120

晶胞参数 c

7.2973

α 角

70.58

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

VO2F3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.4578

eV/atom

形成能

-1.8402

eV/atom

校正后总能量

-137.3513

原始总能量

-125.0050

电子结构

间接带隙

0.2437

直接带隙

0.3280

费米能级态密度

0.4584

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C3_759_spg14

分解产物

O2F VO3 VOF3

计算时间

2023-05-10 01:34:12.033956

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: agm005253159).

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 agm005253159
data_agm005253159
_cell_length_a     9.82263
_cell_length_b     5.41203
_cell_length_c     7.29731
_cell_angle_alpha  70.57612
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.84831
_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 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.57256 0.27672 0.55420 1.00000
  O2 O 0.07256 0.72328 0.94580 1.00000
  O3 O 0.42744 0.72328 0.44580 1.00000
  O4 O 0.92744 0.27672 0.05420 1.00000
  O5 O 0.33919 0.05734 0.60170 1.00000
  O6 O 0.83919 0.94266 0.89830 1.00000
  O7 O 0.66081 0.94266 0.39830 1.00000
  O8 O 0.16081 0.05734 0.10170 1.00000
  F1 F 0.06079 0.24136 0.73381 1.00000
  F2 F 0.56079 0.75864 0.76619 1.00000
  F3 F 0.93921 0.75864 0.26619 1.00000
  F4 F 0.43921 0.24136 0.23381 1.00000
  F5 F 0.62900 0.28161 0.97506 1.00000
  F6 F 0.12900 0.71839 0.52494 1.00000
  F7 F 0.37100 0.71839 0.02494 1.00000
  F8 F 0.87100 0.28161 0.47506 1.00000
  F9 F 0.38547 0.37500 0.86257 1.00000
  F10 F 0.88547 0.62500 0.63743 1.00000
  F11 F 0.61453 0.62500 0.13743 1.00000
  F12 F 0.11453 0.37500 0.36257 1.00000

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