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Cu3H7Pd

Alexandria ALEX

Alex-ID: agm073030802 · Space group: R3m (#160)

Basic Information

Formula
Cu3H7Pd
Alex-ID
agm073030802
Elements
3
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
85.64
ų
Cell a
4.6162
Å
Cell b
4.6162
Å
Cell c
4.6162
Å
α angle
71.32
°
β angle
71.32
°
γ angle
71.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H7Pd
Cu
3.00 · 27.3%
H
7.00 · 63.6%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-38.8861
eV
Raw total energy
-38.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7541
eV
DOS at Fermi level
1.9821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_221_spg8

Decomposition

CuH4 H4Pd Cu

Computed at

2024-10-28 23:55:57

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: agm073030802).

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 agm073030802
data_agm073030802
_cell_length_a     4.61621
_cell_length_b     4.61621
_cell_length_c     4.61621
_cell_angle_alpha  71.32087
_cell_angle_beta   71.32087
_cell_angle_gamma  71.32087
_cell_volume       85.64214
_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 0.52338 0.01517 0.52338 1.00000
  Cu2 Cu 0.01517 0.52338 0.52338 1.00000
  Cu3 Cu 0.52338 0.52338 0.01517 1.00000
  H1 H 0.23153 0.74689 0.23153 1.00000
  H2 H 0.74689 0.23153 0.23153 1.00000
  H3 H 0.23153 0.23153 0.74689 1.00000
  H4 H 0.72565 0.29423 0.72565 1.00000
  H5 H 0.29423 0.72565 0.72565 1.00000
  H6 H 0.72565 0.72565 0.29423 1.00000
  H7 H 0.77959 0.77959 0.77959 1.00000
  Pd1 Pd 0.95299 0.95299 0.95299 1.00000
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