V4OF11

Alexandria ALEX

Alex-ID: agm005289360 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

V4OF11

Alex-ID

agm005289360

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

436.28

Å³

晶胞参数 a

5.2998

晶胞参数 b

5.4420

晶胞参数 c

17.4672

α 角

83.21

β 角

81.59

γ 角

61.26

组成

元素组成（原子分数）

组成信息

化学式

V4OF11

8.00 · 25.0%

2.00 · 6.3%

22.00 · 68.8%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-3.1324

eV/atom

校正后总能量

-214.3555

原始总能量

-199.4949

电子结构

间接带隙

1.6048

直接带隙

1.6048

费米能级态密度

0.0000

总磁矩

14.0000

μB

其他信息

原型 ID

AB4C11_2_spg2

分解产物

V4OF11

计算时间

2024-10-09 11:18:17

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: agm005289360).

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 agm005289360
data_agm005289360
_cell_length_a     5.29977
_cell_length_b     5.44195
_cell_length_c     17.46720
_cell_angle_alpha  83.21284
_cell_angle_beta   81.58622
_cell_angle_gamma  61.25537
_cell_volume       436.27611
_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 0.24097 0.26153 0.75237 1.00000
  V2 V 0.75903 0.73847 0.24763 1.00000
  V3 V 0.87671 0.85523 0.87107 1.00000
  V4 V 0.37780 0.37076 0.37420 1.00000
  V5 V 0.50000 0.50000 0.00000 1.00000
  V6 V 0.00000 0.00000 0.50000 1.00000
  V7 V 0.62220 0.62924 0.62580 1.00000
  V8 V 0.12329 0.14477 0.12893 1.00000
  O1 O 0.02275 0.41791 0.18370 1.00000
  O2 O 0.97725 0.58209 0.81630 1.00000
  F1 F 0.46637 0.45997 0.71286 1.00000
  F2 F 0.53313 0.93840 0.68862 1.00000
  F3 F 0.24916 0.69325 0.91544 1.00000
  F4 F 0.97640 0.94426 0.21027 1.00000
  F5 F 0.76980 0.15879 0.41188 1.00000
  F6 F 0.01387 0.41677 0.66365 1.00000
  F7 F 0.02360 0.05574 0.78973 1.00000
  F8 F 0.53363 0.54003 0.28714 1.00000
  F9 F 0.75084 0.30675 0.08456 1.00000
  F10 F 0.76682 0.18910 0.93333 1.00000
  F11 F 0.46687 0.06160 0.31138 1.00000
  F12 F 0.71649 0.71342 0.96345 1.00000
  F13 F 0.51688 0.91404 0.16128 1.00000
  F14 F 0.21573 0.20924 0.46228 1.00000
  F15 F 0.23020 0.84121 0.58812 1.00000
  F16 F 0.28351 0.28658 0.03655 1.00000
  F17 F 0.48312 0.08596 0.83872 1.00000
  F18 F 0.98613 0.58323 0.33635 1.00000
  F19 F 0.29105 0.68126 0.43738 1.00000
  F20 F 0.70895 0.31874 0.56262 1.00000
  F21 F 0.23318 0.81090 0.06667 1.00000
  F22 F 0.78427 0.79076 0.53772 1.00000

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