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Li2SiPd2

Alexandria ALEX

Alex-ID: agm014286583 · 空间群: R-3m (#166)

基础信息

化学式
Li2SiPd2
Alex-ID
agm014286583
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
67.31
ų
晶胞参数 a
5.1422
Å
晶胞参数 b
5.1422
Å
晶胞参数 c
5.1422
Å
α 角
47.36
°
β 角
47.36
°
γ 角
47.36
°

组成

元素组成(原子分数)
组成信息
化学式
Li2SiPd2
Li
2.00 · 40.0%
Si
1.00 · 20.0%
Pd
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-0.5946
eV/atom
校正后总能量
-22.6091
eV
原始总能量
-22.6091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0384
eV
费米能级态密度
2.1332
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_2_spg71

分解产物

Li2SiPd2

计算时间

2025-01-04 11:36:56

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: agm014286583).

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 agm014286583
data_agm014286583
_cell_length_a     5.14220
_cell_length_b     5.14220
_cell_length_c     5.14220
_cell_angle_alpha  47.35783
_cell_angle_beta   47.35783
_cell_angle_gamma  47.35783
_cell_volume       67.30838
_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 0.80600 0.80600 0.80600 1.00000
  Li2 Li 0.19400 0.19400 0.19400 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.60828 0.60828 0.60828 1.00000
  Pd2 Pd 0.39172 0.39172 0.39172 1.00000
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