导航

HEAS Data Platform · 材料科学计算数据库

Li2LaH8Pd

Alexandria ALEX

Alex-ID: agm007429454 · 空间群: P2/m (#10)

基础信息

化学式
Li2LaH8Pd
Alex-ID
agm007429454
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
107.56
ų
晶胞参数 a
4.4907
Å
晶胞参数 b
4.7968
Å
晶胞参数 c
5.0082
Å
α 角
85.55
°
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
Li2LaH8Pd
Li
2.00 · 16.7%
La
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0578
eV/atom
形成能
-0.4010
eV/atom
校正后总能量
-44.6780
eV
原始总能量
-44.6780
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
0.9597
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_493_spg2

分解产物

LiH2Pd LiH9 LaH3 LiH

计算时间

2024-08-14 08:31:43.261994

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: agm007429454).

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 agm007429454
data_agm007429454
_cell_length_a     4.49066
_cell_length_b     4.79676
_cell_length_c     5.00823
_cell_angle_alpha  85.55204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.55553
_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 0.98800 0.74813 1.00000
  Li2 Li 0.50000 0.01200 0.25187 1.00000
  La1 La 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.01109 0.34862 1.00000
  H2 H 0.25291 0.25969 0.96446 1.00000
  H3 H 0.25291 0.74031 0.03554 1.00000
  H4 H 0.00000 0.98891 0.65138 1.00000
  H5 H 0.74709 0.74031 0.03554 1.00000
  H6 H 0.74709 0.25969 0.96446 1.00000
  H7 H 0.50000 0.71972 0.51687 1.00000
  H8 H 0.50000 0.28028 0.48313 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
获取直接链接