导航

HEAS Data Platform · 材料科学计算数据库

LiV4O5F7

Alexandria ALEX

Alex-ID: agm005243418 · 空间群: P1 (#1)

基础信息

化学式
LiV4O5F7
Alex-ID
agm005243418
元素数
4
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
206.60
ų
晶胞参数 a
5.1302
Å
晶胞参数 b
5.3219
Å
晶胞参数 c
7.5863
Å
α 角
86.48
°
β 角
89.88
°
γ 角
87.99
°

组成

元素组成(原子分数)
组成信息
化学式
LiV4O5F7
Li
1.00 · 5.9%
V
4.00 · 23.5%
O
5.00 · 29.4%
F
7.00 · 41.2%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-2.7940
eV/atom
校正后总能量
-120.6218
eV
原始总能量
-110.3824
eV

电子结构

间接带隙
0.6591
eV
直接带隙
1.0645
eV
费米能级态密度
-0.0513
总磁矩
4.0000
μB

其他信息

原型 ID

AB4C5D7_1_spg1

分解产物

Li2VF6 VOF2 V4O9 LiVF4

计算时间

2023-05-07 11:27:52.299679

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: agm005243418).

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 agm005243418
data_agm005243418
_cell_length_a     5.13017
_cell_length_b     5.32185
_cell_length_c     7.58631
_cell_angle_alpha  86.48372
_cell_angle_beta   89.87534
_cell_angle_gamma  87.98627
_cell_volume       206.60415
_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 0.49652 0.08461 0.80841 1.00000
  V1 V 0.01084 0.97076 0.50152 1.00000
  V2 V 0.47428 0.46658 0.50058 1.00000
  V3 V 0.48618 0.51464 0.02849 1.00000
  V4 V 0.99663 0.00541 0.00270 1.00000
  O1 O 0.19725 0.70569 0.54085 1.00000
  O2 O 0.30588 0.19922 0.55442 1.00000
  O3 O 0.29349 0.82109 0.94700 1.00000
  O4 O 0.40923 0.49358 0.24714 1.00000
  O5 O 0.71579 0.20578 0.02269 1.00000
  F1 F 0.10311 0.01417 0.25132 1.00000
  F2 F 0.20990 0.30986 0.93375 1.00000
  F3 F 0.59185 0.49503 0.74505 1.00000
  F4 F 0.69418 0.78922 0.45089 1.00000
  F5 F 0.80773 0.29093 0.45037 1.00000
  F6 F 0.80666 0.69541 0.05269 1.00000
  F7 F 0.86905 0.99340 0.74212 1.00000
获取直接链接