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Cu2H4PdPb

Alexandria ALEX

Alex-ID: agm007120285 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Cu2H4PdPb
Alex-ID
agm007120285
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
95.31
ų
Cell a
4.7048
Å
Cell b
4.7059
Å
Cell c
4.8655
Å
α angle
104.85
°
β angle
104.80
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H4PdPb
Cu
2.00 · 25.0%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-29.4704
eV
Raw total energy
-29.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3139
eV
DOS at Fermi level
1.3312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_693_spg1

Decomposition

H2Pd3Pb H6Pb Cu PdPb

Computed at

2025-05-26 22:13:32

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007120285).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007120285
data_agm007120285
_cell_length_a     4.70482
_cell_length_b     4.70591
_cell_length_c     4.86549
_cell_angle_alpha  104.85422
_cell_angle_beta   104.80115
_cell_angle_gamma  103.60438
_cell_volume       95.31497
_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 0.95516 0.04608 0.50054 1.00000
  Cu2 Cu 0.94823 0.04927 0.99966 1.00000
  H1 H 0.14175 0.89490 0.25868 1.00000
  H2 H 0.66627 0.02658 0.17098 1.00000
  H3 H 0.97456 0.33355 0.83027 1.00000
  H4 H 0.10531 0.85836 0.74138 1.00000
  Pd1 Pd 0.31433 0.68582 0.99952 1.00000
  Pb1 Pb 0.50734 0.49249 0.49898 1.00000
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