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Cu5(PdPt)2

Alexandria ALEX

Alex-ID: agm008777571 · Space group: C2/m (#12)

Basic Information

Formula
Cu5(PdPt)2
Alex-ID
agm008777571
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.97
ų
Cell a
5.8132
Å
Cell b
5.8132
Å
Cell c
6.0962
Å
α angle
73.35
°
β angle
73.35
°
γ angle
38.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(PdPt)2
Cu
5.00 · 55.6%
Pd
2.00 · 22.2%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.0616
eV/atom
Corrected total energy
-43.9156
eV
Raw total energy
-43.9156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1064_spg12

Decomposition

Cu2Pd Cu2PdPt CuPt

Computed at

2024-03-11 22:33:42.160709

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: agm008777571).

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 agm008777571
data_agm008777571
_cell_length_a     5.81315
_cell_length_b     5.81315
_cell_length_c     6.09618
_cell_angle_alpha  73.34768
_cell_angle_beta   73.34768
_cell_angle_gamma  38.79525
_cell_volume       122.97035
_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 0.55320 0.55320 0.65819 1.00000
  Cu2 Cu 0.44680 0.44680 0.34181 1.00000
  Cu3 Cu 0.89384 0.89384 0.66656 1.00000
  Cu4 Cu 0.10616 0.10616 0.33344 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78042 0.78042 0.33579 1.00000
  Pd2 Pd 0.21958 0.21958 0.66421 1.00000
  Pt1 Pt 0.65856 0.65856 0.00394 1.00000
  Pt2 Pt 0.34144 0.34144 0.99606 1.00000
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