V4OF11

Alexandria ALEX

Alex-ID: agm005234732 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V4OF11

Alex-ID

agm005234732

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

435.12

Å³

晶胞参数 a

5.2598

晶胞参数 b

5.4672

晶胞参数 c

17.4969

α 角

82.75

β 角

81.34

γ 角

61.22

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

0.0007

eV/atom

形成能

-3.1318

eV/atom

校正后总能量

-214.3341

原始总能量

-199.4735

电子结构

间接带隙

1.5606

直接带隙

1.5606

费米能级态密度

0.0000

总磁矩

14.0000

μB

其他信息

原型 ID

AB4C11_42_spg1

分解产物

V4OF11

计算时间

2024-10-09 11:29:03

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: agm005234732).

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 agm005234732
data_agm005234732
_cell_length_a     5.25979
_cell_length_b     5.46717
_cell_length_c     17.49692
_cell_angle_alpha  82.74834
_cell_angle_beta   81.33693
_cell_angle_gamma  61.21892
_cell_volume       435.11937
_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 0.64289 0.61087 0.13286 1.00000
  V2 V 0.12951 0.13080 0.62336 1.00000
  V3 V 0.23839 0.25200 0.24913 1.00000
  V4 V 0.75500 0.75193 0.74910 1.00000
  V5 V 0.86473 0.87396 0.37611 1.00000
  V6 V 0.38213 0.37338 0.87490 1.00000
  V7 V 0.00766 0.99621 0.00149 1.00000
  V8 V 0.48341 0.48890 0.50752 1.00000
  O1 O 0.34210 0.34084 0.57957 1.00000
  O2 O 0.86103 0.46196 0.20459 1.00000
  F1 F 0.82397 0.84663 0.08803 1.00000
  F2 F 0.90434 0.32675 0.05911 1.00000
  F3 F 0.41775 0.81004 0.56313 1.00000
  F4 F 0.33255 0.93319 0.18774 1.00000
  F5 F 0.63183 0.02908 0.28791 1.00000
  F6 F 0.14474 0.53666 0.78668 1.00000
  F7 F 0.38590 0.78408 0.04418 1.00000
  F8 F 0.40974 0.41312 0.16226 1.00000
  F9 F 0.91439 0.91210 0.66094 1.00000
  F10 F 0.11126 0.72589 0.46271 1.00000
  F11 F 0.15469 0.55604 0.31337 1.00000
  F12 F 0.83828 0.43751 0.68651 1.00000
  F13 F 0.08069 0.08394 0.33579 1.00000
  F14 F 0.88628 0.29085 0.53613 1.00000
  F15 F 0.59493 0.58990 0.83738 1.00000
  F16 F 0.62129 0.20689 0.96183 1.00000
  F17 F 0.65501 0.66273 0.41928 1.00000
  F18 F 0.36378 0.96669 0.71184 1.00000
  F19 F 0.67167 0.06530 0.81148 1.00000
  F20 F 0.09644 0.68203 0.93835 1.00000
  F21 F 0.57917 0.20598 0.43405 1.00000
  F22 F 0.17446 0.15375 0.91266 1.00000

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