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CuH4Pd

Alexandria ALEX

Alex-ID: agm075297639 · Space group: P1 (#1)

Basic Information

Formula
CuH4Pd
Alex-ID
agm075297639
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.81
ų
Cell a
4.9139
Å
Cell b
4.5321
Å
Cell c
8.2534
Å
α angle
87.71
°
β angle
91.15
°
γ angle
55.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH4Pd
Cu
3.00 · 16.7%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-65.7675
eV
Raw total energy
-65.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5006_spg1

Decomposition

H4Pd Cu

Computed at

2025-06-11 18:25:02

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: agm075297639).

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 agm075297639
data_agm075297639
_cell_length_a     4.91389
_cell_length_b     4.53208
_cell_length_c     8.25338
_cell_angle_alpha  87.71458
_cell_angle_beta   91.14981
_cell_angle_gamma  55.86250
_cell_volume       151.81188
_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 0.11631 0.99670 0.63926 1.00000
  Cu2 Cu 0.98031 0.96920 0.32435 1.00000
  Cu3 Cu 0.92041 0.06829 0.99747 1.00000
  H1 H 0.65219 0.49745 0.88844 1.00000
  H2 H 0.38709 0.11188 0.70980 1.00000
  H3 H 0.27209 0.10031 0.39518 1.00000
  H4 H 0.53928 0.34804 0.32473 1.00000
  H5 H 0.85971 0.46701 0.59599 1.00000
  H6 H 0.54495 0.05905 0.00625 1.00000
  H7 H 0.97379 0.22108 0.16830 1.00000
  H8 H 0.19412 0.61569 0.05217 1.00000
  H9 H 0.69154 0.46818 0.60443 1.00000
  H10 H 0.83700 0.47587 0.89411 1.00000
  H11 H 0.01843 0.77268 0.50701 1.00000
  H12 H 0.98482 0.87486 0.80500 1.00000
  Pd1 Pd 0.34421 0.20153 0.19894 1.00000
  Pd2 Pd 0.27565 0.43027 0.86790 1.00000
  Pd3 Pd 0.40809 0.32191 0.52068 1.00000
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