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Cu5(PdPt)2

Alexandria ALEX

Alex-ID: agm003313232 · Space group: P-6m2 (#187)

Basic Information

Formula
Cu5(PdPt)2
Alex-ID
agm003313232
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
250.24
ų
Cell a
4.3211
Å
Cell b
7.4540
Å
Cell c
8.8836
Å
α angle
114.81
°
β angle
104.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(PdPt)2
Cu
10.00 · 55.6%
Pd
4.00 · 22.2%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-86.7775
eV
Raw total energy
-86.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.2075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_200_spg38

Decomposition

Cu2Pd Cu2PdPt CuPt

Computed at

2022-01-19 20:01:21.881446

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: agm003313232).

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 agm003313232
data_agm003313232
_cell_length_a     4.32114
_cell_length_b     7.45397
_cell_length_c     8.88361
_cell_angle_alpha  114.80522
_cell_angle_beta   104.07598
_cell_angle_gamma  90.00000
_cell_volume       250.24207
_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 0.41890 0.62239 0.83854 1.00000
  Cu2 Cu 0.58110 0.78385 0.16146 1.00000
  Cu3 Cu 0.91964 0.12239 0.83854 1.00000
  Cu4 Cu 0.08036 0.28385 0.16146 1.00000
  Cu5 Cu 0.16842 0.03988 0.33776 1.00000
  Cu6 Cu 0.83158 0.70212 0.66224 1.00000
  Cu7 Cu 0.66934 0.53988 0.33776 1.00000
  Cu8 Cu 0.33066 0.20212 0.66224 1.00000
  Cu9 Cu 0.24904 0.78867 0.50000 1.00000
  Cu10 Cu 0.75096 0.28867 0.50000 1.00000
  Pd1 Pd 0.00000 0.87053 0.00000 1.00000
  Pd2 Pd 0.50000 0.37053 0.00000 1.00000
  Pd3 Pd 0.25104 0.45481 0.50000 1.00000
  Pd4 Pd 0.74896 0.95481 0.50000 1.00000
  Pt1 Pt 0.09009 0.62655 0.17935 1.00000
  Pt2 Pt 0.90991 0.44720 0.82064 1.00000
  Pt3 Pt 0.58926 0.12655 0.17935 1.00000
  Pt4 Pt 0.41074 0.94720 0.82065 1.00000
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