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LiIn2CuPd4

Alexandria ALEX

Alex-ID: agm036336892 · 空间群: R-3m (#166)

基础信息

化学式
LiIn2CuPd4
Alex-ID
agm036336892
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
127.69
ų
晶胞参数 a
7.7488
Å
晶胞参数 b
7.7488
Å
晶胞参数 c
7.7488
Å
α 角
33.71
°
β 角
33.71
°
γ 角
33.71
°

组成

元素组成(原子分数)
组成信息
化学式
LiIn2CuPd4
Li
1.00 · 12.5%
In
2.00 · 25.0%
Cu
1.00 · 12.5%
Pd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0175
eV/atom
形成能
-0.4687
eV/atom
校正后总能量
-36.1341
eV
原始总能量
-36.1341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
4.6407
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

InCuPd2 LiInPd2

计算时间

2024-10-27 02:16:11.999834

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: agm036336892).

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 agm036336892
data_agm036336892
_cell_length_a     7.74878
_cell_length_b     7.74878
_cell_length_c     7.74878
_cell_angle_alpha  33.71081
_cell_angle_beta   33.71081
_cell_angle_gamma  33.71081
_cell_volume       127.68552
_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
  In1 In 0.74942 0.74942 0.74942 1.00000
  In2 In 0.25058 0.25058 0.25058 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.37642 0.37642 0.37642 1.00000
  Pd2 Pd 0.87457 0.87457 0.87457 1.00000
  Pd3 Pd 0.12543 0.12543 0.12543 1.00000
  Pd4 Pd 0.62358 0.62358 0.62358 1.00000
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