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Cu(HPd)3

Alexandria ALEX

Alex-ID: agm005404229 · Space group: Pm-3n (#223)

Basic Information

Formula
Cu(HPd)3
Alex-ID
agm005404229
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
144.27
ų
Cell a
5.2448
Å
Cell b
5.2448
Å
Cell c
5.2448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(HPd)3
H
6.00 · 42.9%
Cu
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.0285
eV/atom
Corrected total energy
-59.3142
eV
Raw total energy
-59.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

HPd Cu

Computed at

2022-10-04 04:50:58

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: agm005404229).

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 agm005404229
data_agm005404229
_cell_length_a     5.24480
_cell_length_b     5.24480
_cell_length_c     5.24480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.27376
_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
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.25000 0.50000 1.00000
  Pd2 Pd 0.00000 0.75000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.75000 1.00000
  Pd4 Pd 0.75000 0.50000 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.25000 1.00000
  Pd6 Pd 0.25000 0.50000 0.00000 1.00000
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