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LiGe2Pd3

Alexandria ALEX

Alex-ID: agm005602765 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
LiGe2Pd3
Alex-ID
agm005602765
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
179.78
ų
晶胞参数 a
4.4297
Å
晶胞参数 b
6.9882
Å
晶胞参数 c
6.1232
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.52
°

组成

元素组成（原子分数）
组成信息
化学式
LiGe2Pd3
Li
2.00 · 16.7%
Ge
4.00 · 33.3%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
-0.4338
eV/atom
校正后总能量
-58.6595
eV
原始总能量
-58.6595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
6.9216
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

LiGePd2 GePd

计算时间

2023-08-22 10:49:44.421927

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: agm005602765).

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 agm005602765
data_agm005602765
_cell_length_a     4.42971
_cell_length_b     6.98822
_cell_length_c     6.12323
_cell_angle_alpha  89.99984
_cell_angle_beta   89.99951
_cell_angle_gamma  71.52196
_cell_volume       179.77732
_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 0.33169 0.33662 0.00000 1.00000
  Li2 Li 0.66831 0.66338 1.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.32928 0.34145 0.50000 1.00000
  Ge4 Ge 0.67072 0.65855 0.50000 1.00000
  Pd1 Pd 0.83814 0.32370 0.74893 1.00000
  Pd2 Pd 0.50001 1.00000 0.25199 1.00000
  Pd3 Pd 0.16186 0.67630 0.25107 1.00000
  Pd4 Pd 0.83816 0.32370 0.25107 1.00000
  Pd5 Pd 0.16184 0.67630 0.74893 1.00000
  Pd6 Pd 0.49999 0.00000 0.74801 1.00000
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