V2(OF)3

Alexandria ALEX

Alex-ID: agm005279491 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V2(OF)3

Alex-ID

agm005279491

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

322.03

Å³

晶胞参数 a

5.2921

晶胞参数 b

5.3763

晶胞参数 c

12.9860

α 角

89.05

β 角

89.39

γ 角

60.66

组成

元素组成（原子分数）

组成信息

化学式

V2(OF)3

6.00 · 25.0%

9.00 · 37.5%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-2.6677

eV/atom

校正后总能量

-176.1460

原始总能量

-159.7333

电子结构

间接带隙

1.5171

直接带隙

1.5577

费米能级态密度

-0.0001

总磁矩

3.0000

μB

其他信息

原型 ID

A2B3C3_43_spg1

分解产物

VOF2 V2O5 VOF3

计算时间

2023-05-10 04:10:22.732062

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: agm005279491).

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

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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 agm005279491
data_agm005279491
_cell_length_a     5.29210
_cell_length_b     5.37628
_cell_length_c     12.98596
_cell_angle_alpha  89.05266
_cell_angle_beta   89.39081
_cell_angle_gamma  60.65730
_cell_volume       322.02653
_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 0.95196 0.02096 0.50497 1.00000
  V2 V 0.98804 0.99940 0.00826 1.00000
  V3 V 0.36119 0.29594 0.17569 1.00000
  V4 V 0.66606 0.62601 0.33627 1.00000
  V5 V 0.27656 0.38659 0.66699 1.00000
  V6 V 0.64869 0.69920 0.84899 1.00000
  O1 O 0.49226 0.48546 0.27191 1.00000
  O2 O 0.63869 0.17605 0.56762 1.00000
  O3 O 0.82161 0.79817 0.93277 1.00000
  O4 O 0.71932 0.14348 0.09740 1.00000
  O5 O 0.03102 0.47867 0.76125 1.00000
  O6 O 0.88064 0.35753 0.41742 1.00000
  O7 O 0.44572 0.00775 0.24822 1.00000
  O8 O 0.11833 0.65295 0.57995 1.00000
  O9 O 0.31327 0.83598 0.89947 1.00000
  F1 F 0.95420 0.53586 0.22882 1.00000
  F2 F 0.85140 0.86492 0.38919 1.00000
  F3 F 0.51630 0.50991 0.72886 1.00000
  F4 F 0.24304 0.66097 0.08649 1.00000
  F5 F 0.56118 0.98788 0.74992 1.00000
  F6 F 0.78513 0.31848 0.90573 1.00000
  F7 F 0.17102 0.12716 0.60350 1.00000
  F8 F 0.19390 0.19742 0.05713 1.00000
  F9 F 0.37047 0.83324 0.43319 1.00000

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