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Cu6Pd2Pt

Alexandria ALEX

Alex-ID: agm005685134 · Space group: C2/c (#15)

Basic Information

Formula
Cu6Pd2Pt
Alex-ID
agm005685134
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.73
ų
Cell a
4.5183
Å
Cell b
7.5174
Å
Cell c
7.5174
Å
α angle
72.82
°
β angle
82.52
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Pd2Pt
Cu
12.00 · 66.7%
Pd
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-83.2261
eV
Raw total energy
-83.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
6.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Cu2Pd Cu6PdPt CuPt

Computed at

2023-07-06 23:46:31.610226

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: agm005685134).

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 agm005685134
data_agm005685134
_cell_length_a     4.51825
_cell_length_b     7.51742
_cell_length_c     7.51742
_cell_angle_alpha  72.81552
_cell_angle_beta   82.52377
_cell_angle_gamma  82.52377
_cell_volume       240.72635
_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 0.46953 0.67942 0.42998 1.00000
  Cu2 Cu 0.03047 0.57002 0.32058 1.00000
  Cu3 Cu 0.53047 0.32058 0.57002 1.00000
  Cu4 Cu 0.96953 0.42998 0.67942 1.00000
  Cu5 Cu 0.63485 0.09520 0.34595 1.00000
  Cu6 Cu 0.86515 0.65405 0.90480 1.00000
  Cu7 Cu 0.36515 0.90480 0.65405 1.00000
  Cu8 Cu 0.13485 0.34595 0.09520 1.00000
  Cu9 Cu 0.30207 0.76362 0.01314 1.00000
  Cu10 Cu 0.19793 0.98686 0.23638 1.00000
  Cu11 Cu 0.69793 0.23638 0.98686 1.00000
  Cu12 Cu 0.80207 0.01314 0.76362 1.00000
  Pd1 Pd 0.41768 0.54256 0.79147 1.00000
  Pd2 Pd 0.08232 0.20853 0.45744 1.00000
  Pd3 Pd 0.58232 0.45744 0.20853 1.00000
  Pd4 Pd 0.91768 0.79147 0.54256 1.00000
  Pt1 Pt 0.25000 0.12653 0.87347 1.00000
  Pt2 Pt 0.75000 0.87347 0.12653 1.00000
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