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Li2HgH8Pd

Alexandria ALEX

Alex-ID: agm007429653 · 空间群: P-1 (#2)

基础信息

化学式
Li2HgH8Pd
Alex-ID
agm007429653
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
138.34
ų
晶胞参数 a
4.7683
Å
晶胞参数 b
4.7343
Å
晶胞参数 c
8.1639
Å
α 角
64.59
°
β 角
59.42
°
γ 角
65.07
°

组成

元素组成(原子分数)
组成信息
化学式
Li2HgH8Pd
Li
2.00 · 16.7%
Hg
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
0.1041
eV/atom
形成能
-0.1534
eV/atom
校正后总能量
-37.1402
eV
原始总能量
-37.1402
eV

电子结构

间接带隙
1.2911
eV
直接带隙
1.5647
eV
费米能级态密度
-0.0006
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_985_spg12

分解产物

LiH9 LiH2Pd HgH4 LiH

计算时间

2024-02-08 05:44:47

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: agm007429653).

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 agm007429653
data_agm007429653
_cell_length_a     4.76827
_cell_length_b     4.73431
_cell_length_c     8.16392
_cell_angle_alpha  64.58834
_cell_angle_beta   59.42461
_cell_angle_gamma  65.07304
_cell_volume       138.34186
_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 0.62437 0.63006 0.06822 1.00000
  Li2 Li 0.37563 0.36994 0.93178 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.39873 0.99770 0.85839 1.00000
  H2 H 0.97338 0.16847 0.14834 1.00000
  H3 H 0.88089 0.35910 0.85828 1.00000
  H4 H 0.60127 0.00230 0.14161 1.00000
  H5 H 0.02662 0.83153 0.85166 1.00000
  H6 H 0.11911 0.64090 0.14172 1.00000
  H7 H 0.42118 0.57301 0.50239 1.00000
  H8 H 0.57882 0.42699 0.49761 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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