LiV3O9

Alexandria ALEX

Alex-ID: agm005997513 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiV3O9

Alex-ID

agm005997513

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

436.70

Å³

晶胞参数 a

7.1872

晶胞参数 b

8.4253

晶胞参数 c

8.7717

α 角

75.86

β 角

65.82

γ 角

64.75

组成

元素组成（原子分数）

组成信息

化学式

LiV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.2022

eV/atom

形成能

-2.0193

eV/atom

校正后总能量

-200.2894

原始总能量

-177.5562

电子结构

间接带隙

0.5853

直接带隙

0.5950

费米能级态密度

-0.7999

总磁矩

4.1519

μB

其他信息

原型 ID

AB3C9_344_spg9

分解产物

LiVO3 V2O5 LiO8

计算时间

2023-08-11 10:55:30.430859

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: agm005997513).

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 agm005997513
data_agm005997513
_cell_length_a     7.18722
_cell_length_b     8.42532
_cell_length_c     8.77173
_cell_angle_alpha  75.85588
_cell_angle_beta   65.81523
_cell_angle_gamma  64.75279
_cell_volume       436.69884
_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 0.01199 0.47880 0.00780 1.00000
  Li2 Li 0.50141 0.97880 0.50780 1.00000
  V1 V 0.76564 0.55967 0.68823 1.00000
  V2 V 0.98646 0.05967 0.18823 1.00000
  V3 V 0.96812 0.94625 0.83299 1.00000
  V4 V 0.25264 0.44625 0.33299 1.00000
  V5 V 0.53508 0.25532 0.71136 1.00000
  V6 V 0.49825 0.75532 0.21136 1.00000
  O1 O 0.38134 0.21965 0.32396 1.00000
  O2 O 0.07506 0.71965 0.82396 1.00000
  O3 O 0.29093 0.31446 0.85897 1.00000
  O4 O 0.53564 0.81446 0.35897 1.00000
  O5 O 0.17178 0.99728 0.68133 1.00000
  O6 O 0.14962 0.49728 0.18133 1.00000
  O7 O 0.74704 0.71271 0.04417 1.00000
  O8 O 0.49608 0.21271 0.54417 1.00000
  O9 O 0.81949 0.00838 0.38246 1.00000
  O10 O 0.78966 0.50838 0.88246 1.00000
  O11 O 0.62069 0.77209 0.66961 1.00000
  O12 O 0.93760 0.27209 0.16961 1.00000
  O13 O 0.43596 0.55887 0.28674 1.00000
  O14 O 0.71843 0.05887 0.78674 1.00000
  O15 O 0.63882 0.42795 0.66127 1.00000
  O16 O 0.27196 0.92796 0.16127 1.00000
  O17 O 0.92773 0.00607 0.02895 1.00000
  O18 O 0.03724 0.50607 0.52895 1.00000

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