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Li2TiCo2O5

Alexandria ALEX

Alex-ID: agm005246797 · 空间群: P-1 (#2)

基础信息

化学式
Li2TiCo2O5
Alex-ID
agm005246797
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
194.99
ų
晶胞参数 a
4.1638
Å
晶胞参数 b
6.1480
Å
晶胞参数 c
8.3365
Å
α 角
108.85
°
β 角
104.21
°
γ 角
90.19
°

组成

元素组成(原子分数)
组成信息
化学式
Li2TiCo2O5
Li
4.00 · 20.0%
Ti
2.00 · 10.0%
Co
4.00 · 20.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0777
eV/atom
形成能
-2.2277
eV/atom
校正后总能量
-146.0765
eV
原始总能量
-131.5576
eV

电子结构

间接带隙
0.9869
eV
直接带隙
1.4083
eV
费米能级态密度
-0.0105
总磁矩
11.9995
μB

其他信息

原型 ID

AB2C2D5_54_spg2

分解产物

Li2TiO3 CoO

计算时间

2023-05-08 03:35:15.413522

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: agm005246797).

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 agm005246797
data_agm005246797
_cell_length_a     4.16379
_cell_length_b     6.14805
_cell_length_c     8.33653
_cell_angle_alpha  108.85186
_cell_angle_beta   104.20732
_cell_angle_gamma  90.19154
_cell_volume       194.98719
_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 0.18173 0.16737 0.36858 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.81827 0.83263 0.63142 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.43456 0.15962 0.80264 1.00000
  Ti2 Ti 0.56544 0.84038 0.19736 1.00000
  Co1 Co 0.82166 0.33319 0.61851 1.00000
  Co2 Co 0.59521 0.33543 0.19625 1.00000
  Co3 Co 0.17834 0.66681 0.38149 1.00000
  Co4 Co 0.40479 0.66457 0.80375 1.00000
  O1 O 0.89291 0.16535 0.81047 1.00000
  O2 O 0.68053 0.13387 0.36589 1.00000
  O3 O 0.10869 0.35170 0.21374 1.00000
  O4 O 0.31488 0.31210 0.63186 1.00000
  O5 O 0.89131 0.64830 0.78626 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.68512 0.68790 0.36814 1.00000
  O8 O 0.10709 0.83465 0.18953 1.00000
  O9 O 0.31947 0.86613 0.63411 1.00000
  O10 O 0.50000 0.00000 0.00000 1.00000
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