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Li5Nb2Co3O10

Alexandria ALEX

Alex-ID: agm005248232 · 空间群: P-1 (#2)

基础信息

化学式
Li5Nb2Co3O10
Alex-ID
agm005248232
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
194.09
ų
晶胞参数 a
5.1963
Å
晶胞参数 b
5.3188
Å
晶胞参数 c
7.8798
Å
α 角
102.28
°
β 角
108.76
°
γ 角
100.37
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Nb2Co3O10
Li
5.00 · 25.0%
Nb
2.00 · 10.0%
Co
3.00 · 15.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0818
eV/atom
形成能
-2.2430
eV/atom
校正后总能量
-145.5222
eV
原始总能量
-132.8773
eV

电子结构

间接带隙
0.8131
eV
直接带隙
0.8376
eV
费米能级态密度
-0.0849
总磁矩
8.0000
μB

其他信息

原型 ID

A2B3C5D10_2_spg2

分解产物

LiNbCoO4 Li3NbO4 Co CoO

计算时间

2023-05-08 03:28:22.285695

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: agm005248232).

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 agm005248232
data_agm005248232
_cell_length_a     5.19630
_cell_length_b     5.31875
_cell_length_c     7.87976
_cell_angle_alpha  102.27678
_cell_angle_beta   108.76486
_cell_angle_gamma  100.37106
_cell_volume       194.08893
_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 0.17447 0.50610 0.40021 1.00000
  Li2 Li 0.37404 0.47995 0.79510 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.62596 0.52005 0.20490 1.00000
  Li5 Li 0.82553 0.49390 0.59979 1.00000
  Nb1 Nb 0.59994 0.98231 0.71024 1.00000
  Nb2 Nb 0.40006 0.01769 0.28976 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.18643 0.00325 0.91070 1.00000
  Co3 Co 0.81357 0.99675 0.08930 1.00000
  O1 O 0.78795 0.73243 0.83560 1.00000
  O2 O 0.59340 0.24252 0.93713 1.00000
  O3 O 0.40412 0.21365 0.54361 1.00000
  O4 O 0.02156 0.75812 0.24741 1.00000
  O5 O 0.22238 0.75969 0.65755 1.00000
  O6 O 0.77762 0.24031 0.34245 1.00000
  O7 O 0.97844 0.24188 0.75259 1.00000
  O8 O 0.59588 0.78635 0.45639 1.00000
  O9 O 0.40660 0.75748 0.06287 1.00000
  O10 O 0.21205 0.26757 0.16440 1.00000
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