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CuPd4

Alexandria ALEX

Alex-ID: agm013661233 · Space group: C2/c (#15)

Basic Information

Formula
CuPd4
Alex-ID
agm013661233
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
148.31
ų
Cell a
7.3150
Å
Cell b
7.3150
Å
Cell c
4.7594
Å
α angle
83.79
°
β angle
96.21
°
γ angle
38.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd4
Cu
2.00 · 20.0%
Pd
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0252
eV/atom
Corrected total energy
-50.1145
eV
Raw total energy
-50.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
20.0525
Total magnetisation
-0.0195
μB

Additional Information

Prototype ID

AB4_498_spg2

Decomposition

CuPd3 Pd

Computed at

2025-03-11 03:43:48

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: agm013661233).

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 agm013661233
data_agm013661233
_cell_length_a     7.31502
_cell_length_b     7.31502
_cell_length_c     4.75942
_cell_angle_alpha  83.79388
_cell_angle_beta   96.20612
_cell_angle_gamma  38.11100
_cell_volume       148.31467
_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 0.14957 0.14957 0.75000 1.00000
  Cu2 Cu 0.85043 0.85043 0.25000 1.00000
  Pd1 Pd 0.65184 0.65184 0.25000 1.00000
  Pd2 Pd 0.34816 0.34816 0.75000 1.00000
  Pd3 Pd 0.94902 0.94902 0.75000 1.00000
  Pd4 Pd 0.74986 0.74986 0.75000 1.00000
  Pd5 Pd 0.44797 0.44797 0.25000 1.00000
  Pd6 Pd 0.55203 0.55203 0.75000 1.00000
  Pd7 Pd 0.05098 0.05098 0.25000 1.00000
  Pd8 Pd 0.25014 0.25014 0.25000 1.00000
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