V2OF5

Alexandria ALEX

Alex-ID: agm005278796 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V2OF5

Alex-ID

agm005278796

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

436.81

Å³

晶胞参数 a

5.3277

晶胞参数 b

5.4455

晶胞参数 c

17.5128

α 角

88.78

β 角

98.55

γ 角

119.43

组成

元素组成（原子分数）

组成信息

化学式

V2OF5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-3.0466

eV/atom

校正后总能量

-218.6830

原始总能量

-202.4178

电子结构

间接带隙

1.5577

直接带隙

1.6731

费米能级态密度

-0.0001

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C5_2719_spg1

分解产物

VOF2 V4OF11

计算时间

2024-10-09 12:26:40

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: agm005278796).

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 agm005278796
data_agm005278796
_cell_length_a     5.32767
_cell_length_b     5.44549
_cell_length_c     17.51280
_cell_angle_alpha  88.78205
_cell_angle_beta   98.54602
_cell_angle_gamma  119.43044
_cell_volume       436.80764
_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 0.24603 0.62502 0.87619 1.00000
  V2 V 0.23624 0.09558 0.37773 1.00000
  V3 V 0.50154 0.27130 0.74591 1.00000
  V4 V 0.50289 0.73286 0.24297 1.00000
  V5 V 0.74801 0.86463 0.62706 1.00000
  V6 V 0.74677 0.38489 0.12522 1.00000
  V7 V 0.00018 0.03063 0.99556 1.00000
  V8 V 0.00597 0.50372 0.49800 1.00000
  O1 O 0.05367 0.30399 0.94055 1.00000
  O2 O 0.06973 0.81844 0.43200 1.00000
  O3 O 0.55183 0.54015 0.68833 1.00000
  O4 O 0.57117 0.57871 0.17282 1.00000
  F1 F 0.05856 0.81899 0.91592 1.00000
  F2 F 0.45364 0.95404 0.81313 1.00000
  F3 F 0.07671 0.04224 0.71417 1.00000
  F4 F 0.07101 0.31739 0.41482 1.00000
  F5 F 0.07727 0.54939 0.21158 1.00000
  F6 F 0.57630 0.80233 0.96273 1.00000
  F7 F 0.43401 0.42961 0.83554 1.00000
  F8 F 0.43317 0.93538 0.32757 1.00000
  F9 F 0.42873 0.70099 0.53873 1.00000
  F10 F 0.44830 0.44361 0.31804 1.00000
  F11 F 0.55592 0.05327 0.66766 1.00000
  F12 F 0.58385 0.29741 0.45812 1.00000
  F13 F 0.41818 0.19613 0.03958 1.00000
  F14 F 0.93879 0.67935 0.58350 1.00000
  F15 F 0.91903 0.44157 0.78938 1.00000
  F16 F 0.92030 0.96594 0.28881 1.00000
  F17 F 0.53222 0.05785 0.18566 1.00000
  F18 F 0.95075 0.70035 0.06095 1.00000
  F19 F 0.95808 0.18960 0.56522 1.00000
  F20 F 0.93117 0.17465 0.08656 1.00000

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