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Cu(H2Pd)2

Alexandria ALEX

Alex-ID: agm006554368 · 空间群: C2/m (#12)

基础信息

化学式
Cu(H2Pd)2
Alex-ID
agm006554368
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
137.37
ų
晶胞参数 a
5.9510
Å
晶胞参数 b
5.9510
Å
晶胞参数 c
5.4965
Å
α 角
64.50
°
β 角
64.50
°
γ 角
53.68
°

组成

元素组成(原子分数)
组成信息
化学式
Cu(H2Pd)2
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1275
eV/atom
形成能
0.0180
eV/atom
校正后总能量
-54.7576
eV
原始总能量
-54.7576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
1.7412
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_656_spg15

分解产物

H4Pd HPd Cu

计算时间

2024-02-27 16:22:39.036851

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: agm006554368).

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 agm006554368
data_agm006554368
_cell_length_a     5.95096
_cell_length_b     5.95096
_cell_length_c     5.49652
_cell_angle_alpha  64.50161
_cell_angle_beta   64.50161
_cell_angle_gamma  53.67606
_cell_volume       137.36957
_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
  Cu1 Cu 0.87589 0.12636 0.75448 1.00000
  Cu2 Cu 0.87364 0.12411 0.24552 1.00000
  H1 H 0.04801 0.29822 0.24199 1.00000
  H2 H 0.70178 0.95199 0.75801 1.00000
  H3 H 0.18157 0.43214 0.75030 1.00000
  H4 H 0.51384 0.36657 0.29478 1.00000
  H5 H 0.11688 0.76432 0.29365 1.00000
  H6 H 0.56786 0.81843 0.24970 1.00000
  H7 H 0.23568 0.88312 0.70635 1.00000
  H8 H 0.63343 0.48616 0.70522 1.00000
  Pd1 Pd 0.37588 0.62412 0.00000 1.00000
  Pd2 Pd 0.37420 0.62580 0.50000 1.00000
  Pd3 Pd 0.87493 0.62527 0.00008 1.00000
  Pd4 Pd 0.37473 0.12507 0.99992 1.00000
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