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Li2NbV3O8

Alexandria ALEX

Alex-ID: agm005253178 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Li2NbV3O8
Alex-ID
agm005253178
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
161.86
ų
晶胞参数 a
6.4837
Å
晶胞参数 b
6.4837
Å
晶胞参数 c
6.7226
Å
α 角
73.43
°
β 角
73.43
°
γ 角
36.91
°

组成

元素组成（原子分数）
组成信息
化学式
Li2NbV3O8
Li
2.00 · 14.3%
Nb
1.00 · 7.1%
V
3.00 · 21.4%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-2.5465
eV/atom
校正后总能量
-116.5705
eV
原始总能量
-105.9062
eV

电子结构

间接带隙
0.1118
eV
直接带隙
0.1118
eV
费米能级态密度
2.2233
总磁矩
5.9784
μB

其他信息

原型 ID

AB2C3D8_28_spg8

分解产物

NbVO4 V2O3 Li3NbO4

计算时间

2023-05-06 16:01:09.650632

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: agm005253178).

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 agm005253178
data_agm005253178
_cell_length_a     6.48374
_cell_length_b     6.48374
_cell_length_c     6.72264
_cell_angle_alpha  73.42610
_cell_angle_beta   73.42610
_cell_angle_gamma  36.90830
_cell_volume       161.86342
_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 0.05488 0.05488 0.63544 1.00000
  Li2 Li 0.93943 0.93943 0.34508 1.00000
  Nb1 Nb 0.70801 0.70801 0.71889 1.00000
  V1 V 0.39029 0.39029 0.70337 1.00000
  V2 V 0.60881 0.60881 0.31172 1.00000
  V3 V 0.29543 0.29543 0.27321 1.00000
  O1 O 0.12119 0.12119 0.32778 1.00000
  O2 O 0.22239 0.22239 0.66820 1.00000
  O3 O 0.35342 0.35342 0.99414 1.00000
  O4 O 0.43942 0.43942 0.36769 1.00000
  O5 O 0.56422 0.56422 0.64432 1.00000
  O6 O 0.65014 0.65014 0.99761 1.00000
  O7 O 0.77097 0.77097 0.34454 1.00000
  O8 O 0.88141 0.88141 0.66801 1.00000
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