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Cu5(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm005653738 · Space group: C2/m (#12)

Basic Information

Formula
Cu5(Pd2Pt)2
Alex-ID
agm005653738
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.28
ų
Cell a
2.7105
Å
Cell b
6.8545
Å
Cell c
8.5776
Å
α angle
88.14
°
β angle
99.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(Pd2Pt)2
Cu
5.00 · 45.5%
Pd
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-53.8091
eV
Raw total energy
-53.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_432_spg12

Decomposition

CuPd2 Cu2PdPt

Computed at

2023-06-21 12:39:48.201110

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: agm005653738).

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 agm005653738
data_agm005653738
_cell_length_a     2.71052
_cell_length_b     6.85454
_cell_length_c     8.57757
_cell_angle_alpha  88.14342
_cell_angle_beta   99.09083
_cell_angle_gamma  90.00000
_cell_volume       157.27912
_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 0.81155 0.45391 0.62309 1.00000
  Cu2 Cu 0.18845 0.54609 0.37691 1.00000
  Cu3 Cu 0.87011 0.09006 0.74021 1.00000
  Cu4 Cu 0.50000 0.00000 0.00000 1.00000
  Cu5 Cu 0.12989 0.90994 0.25979 1.00000
  Pd1 Pd 0.23830 0.17863 0.47660 1.00000
  Pd2 Pd 0.91896 0.72848 0.83792 1.00000
  Pd3 Pd 0.76170 0.82137 0.52340 1.00000
  Pd4 Pd 0.08104 0.27152 0.16208 1.00000
  Pt1 Pt 0.44041 0.36302 0.88081 1.00000
  Pt2 Pt 0.55959 0.63698 0.11919 1.00000
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