V4OF11

Alexandria ALEX

Alex-ID: agm005283199 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V4OF11

Alex-ID

agm005283199

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

217.46

Å³

晶胞参数 a

5.2573

晶胞参数 b

5.4676

晶胞参数 c

9.1150

α 角

73.41

β 角

89.50

γ 角

61.21

组成

元素组成（原子分数）

组成信息

化学式

V4OF11

4.00 · 25.0%

1.00 · 6.3%

11.00 · 68.8%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-3.1317

eV/atom

校正后总能量

-107.1655

原始总能量

-99.7352

电子结构

间接带隙

1.5516

直接带隙

1.6185

费米能级态密度

0.0000

总磁矩

7.0000

μB

其他信息

原型 ID

AB4C11_3_spg1

分解产物

V4OF11

计算时间

2024-10-09 09:35:10

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: agm005283199).

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 agm005283199
data_agm005283199
_cell_length_a     5.25728
_cell_length_b     5.46757
_cell_length_c     9.11498
_cell_angle_alpha  73.41063
_cell_angle_beta   89.50308
_cell_angle_gamma  61.21106
_cell_volume       217.46027
_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 0.75310 0.50599 0.24701 1.00000
  V2 V 0.50009 0.00037 0.49926 1.00000
  V3 V 0.24818 0.49622 0.75283 1.00000
  V4 V 0.99463 0.97984 0.01515 1.00000
  O1 O 0.92400 0.75823 0.15872 1.00000
  F1 F 0.92556 0.74087 0.57497 1.00000
  F2 F 0.98320 0.24420 0.12678 1.00000
  F3 F 0.52174 0.75265 0.37136 1.00000
  F4 F 0.42563 0.75178 0.07192 1.00000
  F5 F 0.42329 0.74860 0.67268 1.00000
  F6 F 0.57543 0.25012 0.32429 1.00000
  F7 F 0.57883 0.26079 0.92663 1.00000
  F8 F 0.47614 0.24505 0.62821 1.00000
  F9 F 0.01815 0.76921 0.86761 1.00000
  F10 F 0.07966 0.24164 0.83863 1.00000
  F11 F 0.07238 0.25442 0.42395 1.00000

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