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LiV6O7F5

Alexandria ALEX

Alex-ID: agm005229787 · 空间群: P1 (#1)

基础信息

化学式
LiV6O7F5
Alex-ID
agm005229787
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
215.10
ų
晶胞参数 a
4.9373
Å
晶胞参数 b
5.6475
Å
晶胞参数 c
7.7800
Å
α 角
84.50
°
β 角
87.18
°
γ 角
85.58
°

组成

元素组成(原子分数)
组成信息
化学式
LiV6O7F5
Li
1.00 · 5.3%
V
6.00 · 31.6%
O
7.00 · 36.8%
F
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0855
eV/atom
形成能
-2.7006
eV/atom
校正后总能量
-149.7479
eV
原始总能量
-134.7398
eV

电子结构

间接带隙
0.9459
eV
直接带隙
1.0760
eV
费米能级态密度
-0.0122
总磁矩
12.0000
μB

其他信息

原型 ID

AB5C6D7_2_spg1

分解产物

LiV3(OF3)2 V2O3 LiF

计算时间

2023-05-07 22:06:25.289732

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: agm005229787).

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 agm005229787
data_agm005229787
_cell_length_a     4.93732
_cell_length_b     5.64752
_cell_length_c     7.78000
_cell_angle_alpha  84.49567
_cell_angle_beta   87.17760
_cell_angle_gamma  85.57980
_cell_volume       215.10077
_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 0.50003 0.83243 0.16098 1.00000
  V1 V 0.00276 0.00281 0.99854 1.00000
  V2 V 0.44582 0.44824 0.98447 1.00000
  V3 V 0.56249 0.20790 0.34630 1.00000
  V4 V 0.50599 0.81727 0.67605 1.00000
  V5 V 0.97993 0.34161 0.67646 1.00000
  V6 V 0.99935 0.65541 0.34187 1.00000
  O1 O 0.15737 0.29082 0.89961 1.00000
  O2 O 0.33766 0.49055 0.23996 1.00000
  O3 O 0.32558 0.79917 0.91677 1.00000
  O4 O 0.66911 0.16340 0.09649 1.00000
  O5 O 0.66399 0.51022 0.76135 1.00000
  O6 O 0.67358 0.86821 0.42791 1.00000
  O7 O 0.84748 0.36582 0.43753 1.00000
  F1 F 0.16850 0.97337 0.24304 1.00000
  F2 F 0.17692 0.64867 0.58282 1.00000
  F3 F 0.32495 0.15065 0.58519 1.00000
  F4 F 0.81823 0.01259 0.75957 1.00000
  F5 F 0.83744 0.68292 0.09970 1.00000
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