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Li2In3Pd2

Alexandria ALEX

Alex-ID: agm005556808 · 空间群: R-3m (#166)

基础信息

化学式
Li2In3Pd2
Alex-ID
agm005556808
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
141.05
ų
晶胞参数 a
4.5820
Å
晶胞参数 b
4.5883
Å
晶胞参数 c
8.1292
Å
α 角
89.61
°
β 角
106.24
°
γ 角
119.50
°

组成

元素组成(原子分数)
组成信息
化学式
Li2In3Pd2
Li
2.00 · 28.6%
In
3.00 · 42.9%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1269
eV/atom
形成能
-0.3478
eV/atom
校正后总能量
-24.9571
eV
原始总能量
-24.9571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7659
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_273_spg166

分解产物

Li3In3Pd2 LiInPd2 Li(In2Pd)2

计算时间

2023-06-09 07:30:13.278810

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: agm005556808).

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 agm005556808
data_agm005556808
_cell_length_a     4.58199
_cell_length_b     4.58830
_cell_length_c     8.12919
_cell_angle_alpha  89.60926
_cell_angle_beta   106.23756
_cell_angle_gamma  119.50310
_cell_volume       141.04724
_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 0.25092 0.12644 0.38475 1.00000
  Li2 Li 0.74908 0.87356 0.61525 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.51233 0.25712 0.76240 1.00000
  In3 In 0.48767 0.74288 0.23760 1.00000
  Pd1 Pd 0.75817 0.37765 0.14022 1.00000
  Pd2 Pd 0.24183 0.62235 0.85978 1.00000
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