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CuHPd

Alexandria ALEX

Alex-ID: agm006643157 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CuHPd
Alex-ID
agm006643157
Elements
3
Sites
6
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
60.34
ų
Cell a
2.8104
Å
Cell b
4.5615
Å
Cell c
4.7066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHPd
Cu
2.00 · 33.3%
H
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-25.5641
eV
Raw total energy
-25.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
1.5216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

HPd Cu

Computed at

2025-04-16 14:48:58

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: agm006643157).

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 agm006643157
data_agm006643157
_cell_length_a     2.81037
_cell_length_b     4.56154
_cell_length_c     4.70658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       60.33646
_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 0.50000 0.12396 0.67080 1.00000
  Cu2 Cu 0.50000 0.62396 0.32920 1.00000
  H1 H 0.50000 0.40392 0.97851 1.00000
  H2 H 0.50000 0.90392 0.02149 1.00000
  Pd1 Pd 0.00000 0.62458 0.80623 1.00000
  Pd2 Pd 0.00000 0.12458 0.19377 1.00000
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