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CdH8Pd2Pb

Alexandria ALEX

Alex-ID: agm007604871 · 空间群: P1 (#1)

基础信息

化学式
CdH8Pd2Pb
Alex-ID
agm007604871
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
137.30
ų
晶胞参数 a
4.5512
Å
晶胞参数 b
4.6509
Å
晶胞参数 c
8.2215
Å
α 角
65.58
°
β 角
63.17
°
γ 角
67.63
°

组成

元素组成(原子分数)
组成信息
化学式
CdH8Pd2Pb
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2198
eV/atom
形成能
0.0834
eV/atom
校正后总能量
-39.9343
eV
原始总能量
-39.9343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3039
eV
费米能级态密度
1.7129
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1835_spg2

分解产物

Cd(HPd)2 H6Pb

计算时间

2025-05-28 04:06:04

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: agm007604871).

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 agm007604871
data_agm007604871
_cell_length_a     4.55121
_cell_length_b     4.65089
_cell_length_c     8.22152
_cell_angle_alpha  65.57967
_cell_angle_beta   63.16614
_cell_angle_gamma  67.62716
_cell_volume       137.30455
_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
  Cd1 Cd 0.44865 0.97690 0.67039 1.00000
  H1 H 0.33528 0.35862 0.75995 1.00000
  H2 H 0.90040 0.29024 0.11721 1.00000
  H3 H 0.57847 0.66517 0.30910 1.00000
  H4 H 0.61825 0.59152 0.88873 1.00000
  H5 H 0.34846 0.38013 0.18686 1.00000
  H6 H 0.69264 0.04935 0.95894 1.00000
  H7 H 0.22215 0.96881 0.11964 1.00000
  H8 H 0.00883 0.73282 0.95481 1.00000
  Pd1 Pd 0.31975 0.35667 0.97456 1.00000
  Pd2 Pd 0.59868 0.65810 0.09774 1.00000
  Pb1 Pb 0.92833 0.47169 0.46212 1.00000
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