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LiThCoSi2

Alexandria ALEX

Alex-ID: agm005018939 · 空间群: I-4m2 (#119)

基础信息

化学式
LiThCoSi2
Alex-ID
agm005018939
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
81.94
ų
晶胞参数 a
4.1068
Å
晶胞参数 b
4.1068
Å
晶胞参数 c
5.6600
Å
α 角
111.27
°
β 角
111.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiThCoSi2
Li
1.00 · 20.0%
Th
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-0.5926
eV/atom
校正后总能量
-30.2690
eV
原始总能量
-30.2690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
3.3356
总磁矩
0.4316
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Li17Si4 Th2CoSi3 ThCoSi2 Th(CoSi)2

计算时间

2022-07-04 13:11:31.743418

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: agm005018939).

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 agm005018939
data_agm005018939
_cell_length_a     4.10676
_cell_length_b     4.10676
_cell_length_c     5.66000
_cell_angle_alpha  111.27151
_cell_angle_beta   111.27151
_cell_angle_gamma  90.00000
_cell_volume       81.93704
_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 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62726 0.62726 0.25452 1.00000
  Si2 Si 0.37274 0.37274 0.74548 1.00000
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