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LiV6O11F

Alexandria ALEX

Alex-ID: agm005238673 · 空间群: P1 (#1)

基础信息

化学式
LiV6O11F
Alex-ID
agm005238673
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
198.75
ų
晶胞参数 a
4.6799
Å
晶胞参数 b
4.7126
Å
晶胞参数 c
9.0152
Å
α 角
90.16
°
β 角
90.17
°
γ 角
91.57
°

组成

元素组成(原子分数)
组成信息
化学式
LiV6O11F
Li
1.00 · 5.3%
V
6.00 · 31.6%
O
11.00 · 57.9%
F
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0738
eV/atom
形成能
-2.4777
eV/atom
校正后总能量
-159.6631
eV
原始总能量
-141.8459
eV

电子结构

间接带隙
0.8747
eV
直接带隙
0.8775
eV
费米能级态密度
-0.0441
总磁矩
8.0000
μB

其他信息

原型 ID

ABC6D11_5_spg1

分解产物

V3O5 LiF VO2

计算时间

2023-05-07 21:21:54.995215

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: agm005238673).

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 agm005238673
data_agm005238673
_cell_length_a     4.67989
_cell_length_b     4.71255
_cell_length_c     9.01518
_cell_angle_alpha  90.15664
_cell_angle_beta   90.16656
_cell_angle_gamma  91.57438
_cell_volume       198.74611
_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
  Li1 Li 0.00194 0.50030 0.58765 1.00000
  V1 V 0.97764 0.02014 0.01865 1.00000
  V2 V 0.00223 0.99994 0.33506 1.00000
  V3 V 0.99492 0.00319 0.66811 1.00000
  V4 V 0.47140 0.52829 0.16356 1.00000
  V5 V 0.53319 0.46282 0.83696 1.00000
  V6 V 0.49586 0.50848 0.49253 1.00000
  O1 O 0.79619 0.20098 0.15707 1.00000
  O2 O 0.80119 0.20078 0.50370 1.00000
  O3 O 0.80001 0.19497 0.84118 1.00000
  O4 O 0.69639 0.69436 0.99905 1.00000
  O5 O 0.70000 0.68861 0.33008 1.00000
  O6 O 0.70389 0.68522 0.67070 1.00000
  O7 O 0.30199 0.30325 0.99899 1.00000
  O8 O 0.30921 0.30520 0.32984 1.00000
  O9 O 0.30207 0.30934 0.66942 1.00000
  O10 O 0.19994 0.80157 0.16248 1.00000
  O11 O 0.21384 0.78914 0.50219 1.00000
  F1 F 0.19809 0.80343 0.83991 1.00000
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