导航

HEAS Data Platform · 材料科学计算数据库

LiCu2H4Pd

Alexandria ALEX

Alex-ID: agm096563777 · 空间群: C2/m (#12)

基础信息

化学式
LiCu2H4Pd
Alex-ID
agm096563777
元素数
4
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
68.78
ų
晶胞参数 a
3.1634
Å
晶胞参数 b
3.1634
Å
晶胞参数 c
8.8986
Å
α 角
88.50
°
β 角
91.50
°
γ 角
129.40
°

组成

元素组成(原子分数)
组成信息
化学式
LiCu2H4Pd
Li
1.00 · 12.5%
Cu
2.00 · 25.0%
H
4.00 · 50.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1385
eV/atom
形成能
-0.0866
eV/atom
校正后总能量
-29.0780
eV
原始总能量
-29.0780
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
0.3980
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_184_spg164

分解产物

LiH2Pd CuH4 Cu

计算时间

2025-05-26 22:35:06

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: agm096563777).

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 agm096563777
data_agm096563777
_cell_length_a     3.16338
_cell_length_b     3.16338
_cell_length_c     8.89864
_cell_angle_alpha  88.49870
_cell_angle_beta   91.50130
_cell_angle_gamma  129.40231
_cell_volume       68.77944
_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
  Cu1 Cu 0.78397 0.21603 0.25158 1.00000
  Cu2 Cu 0.21603 0.78397 0.74842 1.00000
  H1 H 0.94877 0.05123 0.63007 1.00000
  H2 H 0.05123 0.94877 0.36993 1.00000
  H3 H 0.69801 0.30199 0.86884 1.00000
  H4 H 0.30199 0.69801 0.13116 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
获取直接链接