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Li2SiPd3

Alexandria ALEX

Alex-ID: agm005693406 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Li2SiPd3
Alex-ID
agm005693406
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
160.95
ų
晶胞参数 a
4.1829
Å
晶胞参数 b
6.6159
Å
晶胞参数 c
6.1303
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.57
°

组成

元素组成（原子分数）
组成信息
化学式
Li2SiPd3
Li
4.00 · 33.3%
Si
2.00 · 16.7%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-0.6087
eV/atom
校正后总能量
-56.9625
eV
原始总能量
-56.9625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
4.1689
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Li2SiPd3

计算时间

2023-08-22 08:06:16.525129

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: agm005693406).

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 agm005693406
data_agm005693406
_cell_length_a     4.18293
_cell_length_b     6.61590
_cell_length_c     6.13031
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00009
_cell_angle_gamma  71.57115
_cell_volume       160.94898
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.33237 0.33526 0.50000 1.00000
  Li4 Li 0.66763 0.66474 0.50000 1.00000
  Si1 Si 0.34344 0.31313 0.00000 1.00000
  Si2 Si 0.65656 0.68687 0.00000 1.00000
  Pd1 Pd 0.82891 0.34216 0.76640 1.00000
  Pd2 Pd 0.50001 0.00000 0.24581 1.00000
  Pd3 Pd 0.17109 0.65784 0.23360 1.00000
  Pd4 Pd 0.82893 0.34216 0.23360 1.00000
  Pd5 Pd 0.17107 0.65784 0.76640 1.00000
  Pd6 Pd 0.49999 0.00000 0.75419 1.00000
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