导航

HEAS Data Platform · 材料科学计算数据库

Li3Zn5Pd3

Alexandria ALEX

Alex-ID: agm005684079 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Li3Zn5Pd3
Alex-ID
agm005684079
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
174.57
ų
晶胞参数 a
2.7349
Å
晶胞参数 b
8.5850
Å
晶胞参数 c
8.5850
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Zn5Pd3
Li
3.00 · 27.3%
Zn
5.00 · 45.5%
Pd
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3541
eV/atom
形成能
-0.1068
eV/atom
校正后总能量
-28.8864
eV
原始总能量
-28.8864
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
2.4301
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_61_spg189

分解产物

Li3Zn3Pd2 LiZnPd2 LiZn2Pd

计算时间

2023-06-23 00:44:41.802222

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: agm005684079).

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 agm005684079
data_agm005684079
_cell_length_a     2.73494
_cell_length_b     8.58500
_cell_length_c     8.58500
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       174.56623
_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 0.50000 0.82145 0.00000 1.00000
  Li2 Li 0.50000 0.17855 0.17855 1.00000
  Li3 Li 0.50000 0.00000 0.82145 1.00000
  Zn1 Zn 0.50000 0.66667 0.33333 1.00000
  Zn2 Zn 0.50000 0.33333 0.66667 1.00000
  Zn3 Zn 0.50000 0.32836 1.00000 1.00000
  Zn4 Zn 0.50000 0.67164 0.67164 1.00000
  Zn5 Zn 0.50000 0.00000 0.32836 1.00000
  Pd1 Pd 1.00000 0.57548 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.57548 1.00000
  Pd3 Pd 0.00000 0.42452 0.42452 1.00000
获取直接链接