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Li2PH6Pd

Alexandria ALEX

Alex-ID: agm078996492 · 空间群: Cm (#8)

基础信息

化学式
Li2PH6Pd
Alex-ID
agm078996492
元素数
4
位点数
20
空间群
Cm (#8)
晶系
monoclinic
体积
207.84
ų
晶胞参数 a
3.2734
Å
晶胞参数 b
5.9921
Å
晶胞参数 c
11.1841
Å
α 角
106.57
°
β 角
81.63
°
γ 角
90.11
°

组成

元素组成(原子分数)
组成信息
化学式
Li2PH6Pd
Li
4.00 · 20.0%
P
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1007
eV/atom
形成能
-0.2248
eV/atom
校正后总能量
-72.2342
eV
原始总能量
-72.2342
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
3.2092
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3279_spg8

分解产物

PH4 LiH2Pd Li2P2Pd LiH

计算时间

2025-05-28 02:55:41

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: agm078996492).

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 agm078996492
data_agm078996492
_cell_length_a     3.27337
_cell_length_b     5.99211
_cell_length_c     11.18408
_cell_angle_alpha  106.56786
_cell_angle_beta   81.62604
_cell_angle_gamma  90.11307
_cell_volume       207.83870
_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 0.50406 0.64785 0.69171 1.00000
  Li2 Li 0.64163 0.70408 0.41577 1.00000
  Li3 Li 0.87962 0.12303 0.94156 1.00000
  Li4 Li 0.26194 0.35153 0.17886 1.00000
  P1 P 0.82262 0.59064 0.05453 1.00000
  P2 P 0.60552 0.17350 0.48455 1.00000
  H1 H 0.32355 0.04312 0.05336 1.00000
  H2 H 0.42789 0.52668 0.84066 1.00000
  H3 H 0.66170 0.98169 0.36935 1.00000
  H4 H 0.04610 0.70840 0.60742 1.00000
  H5 H 0.97067 0.12778 0.75351 1.00000
  H6 H 0.75835 0.73379 0.18423 1.00000
  H7 H 0.56396 0.02613 0.56659 1.00000
  H8 H 0.75582 0.11851 0.18905 1.00000
  H9 H 0.96942 0.25954 0.78073 1.00000
  H10 H 0.17418 0.54173 0.34987 1.00000
  H11 H 0.43103 0.91827 0.84248 1.00000
  H12 H 0.72509 0.21289 0.25313 1.00000
  Pd1 Pd 0.10296 0.43769 0.49152 1.00000
  Pd2 Pd 0.37392 0.77315 0.95114 1.00000
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