导航

HEAS Data Platform · 材料科学计算数据库

LiNbO2

Alexandria ALEX

Alex-ID: agm005104307 · 空间群: R3m (#160)

基础信息

化学式
LiNbO2
Alex-ID
agm005104307
元素数
3
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
39.99
ų
晶胞参数 a
2.9304
Å
晶胞参数 b
2.9304
Å
晶胞参数 c
5.6372
Å
α 角
74.93
°
β 角
74.93
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNbO2
Li
1.00 · 25.0%
Nb
1.00 · 25.0%
O
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.0220
eV/atom
形成能
-2.6727
eV/atom
校正后总能量
-32.5908
eV
原始总能量
-31.1863
eV

电子结构

间接带隙
1.6094
eV
直接带隙
1.6094
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_36_spg160

分解产物

LiNbO2

计算时间

2022-07-06 17:03:57.658753

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: agm005104307).

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 agm005104307
data_agm005104307
_cell_length_a     2.93042
_cell_length_b     2.93042
_cell_length_c     5.63725
_cell_angle_alpha  74.93495
_cell_angle_beta   74.93495
_cell_angle_gamma  60.00000
_cell_volume       39.99077
_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 0.67034 0.67034 0.98897 1.00000
  Nb1 Nb 0.49890 0.49890 0.50329 1.00000
  O1 O 0.08177 0.08177 0.75469 1.00000
  O2 O 0.24898 0.24898 0.25305 1.00000
获取直接链接