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Li5Co(Ni2O5)2

Alexandria ALEX

Alex-ID: agm010770071 · 空间群: P1 (#1)

基础信息

化学式
Li5Co(Ni2O5)2
Alex-ID
agm010770071
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
170.99
ų
晶胞参数 a
5.0109
Å
晶胞参数 b
5.7861
Å
晶胞参数 c
6.4868
Å
α 角
103.65
°
β 角
97.61
°
γ 角
106.67
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Co(Ni2O5)2
Li
5.00 · 25.0%
Co
1.00 · 5.0%
Ni
4.00 · 20.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-1.4339
eV/atom
校正后总能量
-118.0875
eV
原始总能量
-100.5346
eV

电子结构

间接带隙
0.4075
eV
直接带隙
0.5830
eV
费米能级态密度
-0.1090
总磁矩
4.0000
μB

其他信息

原型 ID

AB4C5D10_23_spg2

分解产物

LiNiO2 LiNi2O3 Li2CoO3

计算时间

2025-02-24 20:39:07

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: agm010770071).

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 agm010770071
data_agm010770071
_cell_length_a     5.01092
_cell_length_b     5.78609
_cell_length_c     6.48685
_cell_angle_alpha  103.65076
_cell_angle_beta   97.61425
_cell_angle_gamma  106.66676
_cell_volume       170.98999
_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 0.19652 0.90290 0.40516 1.00000
  Li2 Li 0.00501 0.50358 0.01042 1.00000
  Li3 Li 0.79665 0.10182 0.59704 1.00000
  Li4 Li 0.59654 0.69490 0.19562 1.00000
  Li5 Li 0.40259 0.29700 0.79189 1.00000
  Co1 Co 0.00039 0.99934 0.00109 1.00000
  Ni1 Ni 0.19997 0.39985 0.39972 1.00000
  Ni2 Ni 0.40033 0.80024 0.79941 1.00000
  Ni3 Ni 0.60042 0.20107 0.20010 1.00000
  Ni4 Ni 0.79974 0.59918 0.59942 1.00000
  O1 O 0.47977 0.26034 0.49086 1.00000
  O2 O 0.29255 0.85227 0.07007 1.00000
  O3 O 0.12535 0.46827 0.68746 1.00000
  O4 O 0.92465 0.07132 0.29423 1.00000
  O5 O 0.69455 0.67767 0.90014 1.00000
  O6 O 0.92035 0.54007 0.30753 1.00000
  O7 O 0.69586 0.11733 0.89528 1.00000
  O8 O 0.47598 0.73253 0.51095 1.00000
  O9 O 0.27762 0.33619 0.11713 1.00000
  O10 O 0.11517 0.94411 0.72650 1.00000
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