导航

HEAS Data Platform · 材料科学计算数据库

Li2H7Pd

Alexandria ALEX

Alex-ID: agm007299298 · 空间群: P-1 (#2)

基础信息

化学式
Li2H7Pd
Alex-ID
agm007299298
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
169.28
ų
晶胞参数 a
4.9858
Å
晶胞参数 b
4.8857
Å
晶胞参数 c
8.2983
Å
α 角
83.36
°
β 角
79.65
°
γ 角
58.38
°

组成

元素组成(原子分数)
组成信息
化学式
Li2H7Pd
Li
4.00 · 20.0%
H
14.00 · 70.0%
Pd
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
-0.1857
eV/atom
校正后总能量
-67.1118
eV
原始总能量
-67.1118
eV

电子结构

间接带隙
0.4468
eV
直接带隙
1.1054
eV
费米能级态密度
0.1167
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_2147_spg2

分解产物

LiH9 LiH LiH2Pd

计算时间

2025-06-13 14:51:01

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: agm007299298).

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 agm007299298
data_agm007299298
_cell_length_a     4.98577
_cell_length_b     4.88567
_cell_length_c     8.29831
_cell_angle_alpha  83.36214
_cell_angle_beta   79.64751
_cell_angle_gamma  58.38378
_cell_volume       169.27828
_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 0.35288 0.84078 0.40515 1.00000
  Li2 Li 0.92560 0.46216 0.77853 1.00000
  Li3 Li 0.07440 0.53784 0.22147 1.00000
  Li4 Li 0.64712 0.15922 0.59485 1.00000
  H1 H 0.48961 0.56403 0.17177 1.00000
  H2 H 0.06206 0.10702 0.63377 1.00000
  H3 H 0.83290 0.88537 0.00188 1.00000
  H4 H 0.39784 0.21773 0.35708 1.00000
  H5 H 0.03722 0.19742 0.11653 1.00000
  H6 H 0.79873 0.42127 0.37940 1.00000
  H7 H 0.72732 0.98773 0.10532 1.00000
  H8 H 0.27268 0.01227 0.89468 1.00000
  H9 H 0.20127 0.57873 0.62060 1.00000
  H10 H 0.96278 0.80258 0.88347 1.00000
  H11 H 0.60216 0.78227 0.64292 1.00000
  H12 H 0.16710 0.11463 0.99812 1.00000
  H13 H 0.93794 0.89298 0.36623 1.00000
  H14 H 0.51039 0.43597 0.82823 1.00000
  Pd1 Pd 0.72123 0.22319 0.25988 1.00000
  Pd2 Pd 0.27877 0.77681 0.74012 1.00000
获取直接链接