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CuHPd2

Alexandria ALEX

Alex-ID: agm005602772 · Space group: Cmcm (#63)

Basic Information

Formula
CuHPd2
Alex-ID
agm005602772
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.38
ų
Cell a
2.8194
Å
Cell b
5.5843
Å
Cell c
6.0964
Å
α angle
90.00
°
β angle
103.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHPd2
Cu
2.00 · 25.0%
H
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-35.8654
eV
Raw total energy
-35.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.0606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8309_spg63

Decomposition

CuHPd2

Computed at

2023-07-10 02:14:41.452678

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: agm005602772).

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 agm005602772
data_agm005602772
_cell_length_a     2.81944
_cell_length_b     5.58428
_cell_length_c     6.09638
_cell_angle_alpha  90.00000
_cell_angle_beta   103.37004
_cell_angle_gamma  90.00000
_cell_volume       93.38337
_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 0.99777 0.75000 0.99554 1.00000
  Cu2 Cu 0.00223 0.25000 0.00446 1.00000
  H1 H 0.25590 0.75000 0.51180 1.00000
  H2 H 0.74410 0.25000 0.48820 1.00000
  Pd1 Pd 0.64759 0.99765 0.29518 1.00000
  Pd2 Pd 0.35241 0.49765 0.70482 1.00000
  Pd3 Pd 0.64759 0.50235 0.29518 1.00000
  Pd4 Pd 0.35241 0.00235 0.70482 1.00000
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