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Cu3H5Pd3

Alexandria ALEX

Alex-ID: agm005687002 · 空间群: Pmm2 (#25)

基础信息

化学式
Cu3H5Pd3
Alex-ID
agm005687002
元素数
3
位点数
11
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
102.64
ų
晶胞参数 a
2.9343
Å
晶胞参数 b
4.0551
Å
晶胞参数 c
8.6260
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3H5Pd3
Cu
3.00 · 27.3%
H
5.00 · 45.5%
Pd
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0855
eV/atom
形成能
-0.0147
eV/atom
校正后总能量
-44.4184
eV
原始总能量
-44.4184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
3.6499
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_11_spg25

分解产物

H4Pd HPd Cu

计算时间

2023-06-22 22:33:55.800771

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: agm005687002).

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 agm005687002
data_agm005687002
_cell_length_a     2.93430
_cell_length_b     4.05514
_cell_length_c     8.62604
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.64130
_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 0.00000 0.24999 0.66759 1.00000
  Cu2 Cu 0.50000 0.78634 0.50000 1.00000
  Cu3 Cu 0.00000 0.24999 0.33241 1.00000
  H1 H 0.00000 0.99174 0.16157 1.00000
  H2 H 0.00000 0.99174 0.83843 1.00000
  H3 H 0.00000 0.02307 0.50000 1.00000
  H4 H 0.50000 0.49676 0.65297 1.00000
  H5 H 0.50000 0.49676 0.34703 1.00000
  Pd1 Pd 0.50000 0.72921 0.17276 1.00000
  Pd2 Pd 0.00000 0.25519 0.00000 1.00000
  Pd3 Pd 0.50000 0.72921 0.82724 1.00000
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