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RbLiCoO2

Alexandria ALEX

Alex-ID: agm002219086 · 空间群: C2/m (#12)

基础信息

化学式
RbLiCoO2
Alex-ID
agm002219086
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
142.77
ų
晶胞参数 a
3.4424
Å
晶胞参数 b
5.7607
Å
晶胞参数 c
7.8689
Å
α 角
96.27
°
β 角
102.60
°
γ 角
107.38
°

组成

元素组成(原子分数)
组成信息
化学式
RbLiCoO2
Co
2.00 · 20.0%
O
4.00 · 40.0%
Rb
2.00 · 20.0%
Li
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0211
eV/atom
形成能
-1.5809
eV/atom
校正后总能量
-55.6517
eV
原始总能量
-49.0945
eV

电子结构

间接带隙
1.6807
eV
直接带隙
1.7280
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD2_6_spg12

分解产物

Li6CoO4 Rb8Co3O8 LiCoO2 Co

计算时间

2018-07-11 16:41:17

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: agm002219086).

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 agm002219086
data_agm002219086
_cell_length_a     3.44245
_cell_length_b     5.76075
_cell_length_c     7.86889
_cell_angle_alpha  96.26925
_cell_angle_beta   102.59619
_cell_angle_gamma  107.38202
_cell_volume       142.76884
_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
  Co1 Co 0.86438 0.90024 0.82801 1.00000
  Co2 Co 0.13562 0.09976 0.17199 1.00000
  O1 O 0.75744 0.22681 0.28895 1.00000
  O2 O 0.24256 0.77319 0.71105 1.00000
  O3 O 0.89877 0.74146 0.05675 1.00000
  O4 O 0.10123 0.25854 0.94325 1.00000
  Rb1 Rb 0.46370 0.29429 0.63204 1.00000
  Rb2 Rb 0.53630 0.70571 0.36796 1.00000
  Li1 Li 0.28840 0.62930 0.94789 1.00000
  Li2 Li 0.71160 0.37070 0.05211 1.00000
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