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Li3Co4CuO8

Alexandria ALEX

Alex-ID: agm005228027 · 空间群: C2/m (#12)

基础信息

化学式
Li3Co4CuO8
Alex-ID
agm005228027
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
137.80
ų
晶胞参数 a
5.7618
Å
晶胞参数 b
5.7618
Å
晶胞参数 c
5.8473
Å
α 角
60.40
°
β 角
60.40
°
γ 角
59.72
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Co4CuO8
Li
3.00 · 18.8%
Co
4.00 · 25.0%
Cu
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1127
eV/atom
形成能
-1.4951
eV/atom
校正后总能量
-101.9831
eV
原始总能量
-88.8687
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
3.5088
总磁矩
4.2087
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LiCoO2 CoCuO2

计算时间

2023-05-07 04:28:21.020047

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: agm005228027).

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 agm005228027
data_agm005228027
_cell_length_a     5.76178
_cell_length_b     5.76178
_cell_length_c     5.84734
_cell_angle_alpha  60.40165
_cell_angle_beta   60.40165
_cell_angle_gamma  59.72282
_cell_volume       137.79669
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.25720 0.25720 0.26768 1.00000
  O2 O 0.76113 0.26602 0.72269 1.00000
  O3 O 0.26602 0.76113 0.72269 1.00000
  O4 O 0.74091 0.74091 0.28307 1.00000
  O5 O 0.25909 0.25909 0.71693 1.00000
  O6 O 0.73398 0.23887 0.27731 1.00000
  O7 O 0.23887 0.73398 0.27731 1.00000
  O8 O 0.74280 0.74280 0.73232 1.00000
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