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V6O11F

Alexandria ALEX

Alex-ID: agm005244124 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
V6O11F
Alex-ID
agm005244124
元素数
3
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
188.85
ų
晶胞参数 a
10.0925
Å
晶胞参数 b
10.0925
Å
晶胞参数 c
3.0454
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.50
°

组成

元素组成（原子分数）
组成信息
化学式
V6O11F
V
6.00 · 33.3%
O
11.00 · 61.1%
F
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-2.5169
eV/atom
校正后总能量
-155.9768
eV
原始总能量
-138.1596
eV

电子结构

间接带隙
0.3155
eV
直接带隙
0.4847
eV
费米能级态密度
0.1226
总磁矩
7.0000
μB

其他信息

原型 ID

AB6C11_0_spg38

分解产物

V3O5F VO2

计算时间

2023-05-07 16:18:12.486428

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: agm005244124).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005244124
data_agm005244124
_cell_length_a     10.09252
_cell_length_b     10.09252
_cell_length_c     3.04542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.49664
_cell_volume       188.85421
_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 0.33607 0.00113 0.00000 1.00000
  V2 V 0.50202 0.83386 0.50000 1.00000
  V3 V 0.83386 0.50202 0.50000 1.00000
  V4 V 0.00113 0.33607 0.00000 1.00000
  V5 V 0.66979 0.66979 0.00000 1.00000
  V6 V 0.14234 0.14234 0.50000 1.00000
  O1 O 0.40302 0.93742 0.50000 1.00000
  O2 O 0.63524 0.30050 0.00000 1.00000
  O3 O 0.03789 0.70561 0.00000 1.00000
  O4 O 0.70561 0.03789 0.00000 1.00000
  O5 O 0.93742 0.40302 0.50000 1.00000
  O6 O 0.59601 0.73052 0.50000 1.00000
  O7 O 0.07337 0.26988 0.50000 1.00000
  O8 O 0.73052 0.59601 0.50000 1.00000
  O9 O 0.30050 0.63524 0.00000 1.00000
  O10 O 0.97047 0.97047 0.00000 1.00000
  O11 O 0.26988 0.07337 0.50000 1.00000
  F1 F 0.35496 0.35496 0.00000 1.00000
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