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Li3Co2(SiO4)2

Alexandria ALEX

Alex-ID: agm005247973 · 空间群: P1 (#1)

基础信息

化学式
Li3Co2(SiO4)2
Alex-ID
agm005247973
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
176.84
ų
晶胞参数 a
5.2385
Å
晶胞参数 b
5.2674
Å
晶胞参数 c
6.4113
Å
α 角
90.08
°
β 角
90.71
°
γ 角
91.41
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Co2(SiO4)2
Li
3.00 · 20.0%
Co
2.00 · 13.3%
Si
2.00 · 13.3%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-2.4241
eV/atom
校正后总能量
-106.8619
eV
原始总能量
-97.4956
eV

电子结构

间接带隙
0.3051
eV
直接带隙
0.4498
eV
费米能级态密度
0.5698
总磁矩
7.0000
μB

其他信息

原型 ID

A2B2C3D8_5_spg5

分解产物

Li2Si2O5 Li2CoSiO4 Li2SiO3 Co3O4

计算时间

2023-05-06 22:06:33.074930

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: agm005247973).

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 agm005247973
data_agm005247973
_cell_length_a     5.23847
_cell_length_b     5.26741
_cell_length_c     6.41133
_cell_angle_alpha  90.08017
_cell_angle_beta   90.70772
_cell_angle_gamma  91.41228
_cell_volume       176.84145
_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 0.18694 0.81785 0.75272 1.00000
  Li2 Li 0.69208 0.67704 0.50697 1.00000
  Li3 Li 0.80844 0.19128 0.24893 1.00000
  Co1 Co 0.18035 0.82424 0.24308 1.00000
  Co2 Co 0.81986 0.18717 0.75874 1.00000
  Si1 Si 0.67990 0.67330 0.00336 1.00000
  Si2 Si 0.31952 0.31290 0.49448 1.00000
  O1 O 0.79731 0.80309 0.79035 1.00000
  O2 O 0.81643 0.79979 0.22076 1.00000
  O3 O 0.37268 0.74213 0.01567 1.00000
  O4 O 0.27198 0.62807 0.47905 1.00000
  O5 O 0.72394 0.37088 0.00533 1.00000
  O6 O 0.63318 0.29638 0.50102 1.00000
  O7 O 0.18635 0.18627 0.69640 1.00000
  O8 O 0.19553 0.17410 0.28315 1.00000
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