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Cu6Pd4Pt

Alexandria ALEX

Alex-ID: agm003661381 · Space group: I-42m (#121)

Basic Information

Formula
Cu6Pd4Pt
Alex-ID
agm003661381
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
160.32
ų
Cell a
7.3946
Å
Cell b
7.3946
Å
Cell c
7.3946
Å
α angle
56.66
°
β angle
140.78
°
γ angle
140.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Pd4Pt
Cu
6.00 · 54.5%
Pd
4.00 · 36.4%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-50.6520
eV
Raw total energy
-50.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
4.3295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

CuPd Cu2PdPt Cu7Pd5

Computed at

2022-04-08 11:30:26.338190

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: agm003661381).

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 agm003661381
data_agm003661381
_cell_length_a     7.39464
_cell_length_b     7.39464
_cell_length_c     7.39464
_cell_angle_alpha  56.66440
_cell_angle_beta   140.78428
_cell_angle_gamma  140.78428
_cell_volume       160.32184
_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 0.00000 0.81840 0.43142 1.00000
  Cu2 Cu 0.00000 0.43142 0.81840 1.00000
  Cu3 Cu 0.61302 0.18160 0.18160 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.38698 0.56858 0.56858 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.02485 0.61426 1.00000
  Pd2 Pd 0.41058 0.38574 0.38574 1.00000
  Pd3 Pd 1.00000 0.61426 0.02485 1.00000
  Pd4 Pd 0.58942 0.97515 0.97515 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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