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Li5NiO3

Alexandria ALEX

Alex-ID: agm005956830 · 空间群: C2/c (#15)

基础信息

化学式
Li5NiO3
Alex-ID
agm005956830
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
163.37
ų
晶胞参数 a
4.7749
Å
晶胞参数 b
5.8884
Å
晶胞参数 c
6.6894
Å
α 角
106.55
°
β 角
90.00
°
γ 角
113.92
°

组成

元素组成(原子分数)
组成信息
化学式
Li5NiO3
Li
10.00 · 55.6%
Ni
2.00 · 11.1%
O
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2450
eV/atom
形成能
-1.5729
eV/atom
校正后总能量
-88.7669
eV
原始总能量
-80.2252
eV

电子结构

间接带隙
0.9570
eV
直接带隙
0.9570
eV
费米能级态密度
-0.0069
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C5_420_spg15

分解产物

Li2NiO2 Li2O Ni

计算时间

2023-07-31 22:43:00.982045

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: agm005956830).

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 agm005956830
data_agm005956830
_cell_length_a     4.77492
_cell_length_b     5.88839
_cell_length_c     6.68941
_cell_angle_alpha  106.55238
_cell_angle_beta   90.00000
_cell_angle_gamma  113.91950
_cell_volume       163.36720
_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 0.17225 1.00000 0.75000 1.00000
  Li2 Li 0.58053 0.66859 0.91825 1.00000
  Li3 Li 0.91900 0.33258 0.08403 1.00000
  Li4 Li 0.41947 0.33141 0.08175 1.00000
  Li5 Li 0.58642 0.66742 0.41597 1.00000
  Li6 Li 0.82775 0.00000 0.25000 1.00000
  Li7 Li 0.08807 0.66859 0.41825 1.00000
  Li8 Li 0.91193 0.33141 0.58175 1.00000
  Li9 Li 0.41358 0.33258 0.58403 1.00000
  Li10 Li 0.08100 0.66742 0.91597 1.00000
  Ni1 Ni 0.65777 1.00000 0.75000 1.00000
  Ni2 Ni 0.34223 0.00000 0.25000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.68921 0.36003 0.33960 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.31079 0.63997 0.66040 1.00000
  O5 O 0.67082 0.36003 0.83960 1.00000
  O6 O 0.32918 0.63997 0.16040 1.00000
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