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Cu12Pd2Pt5

Alexandria ALEX

Alex-ID: agm005674533 · Space group: C2/m (#12)

Basic Information

Formula
Cu12Pd2Pt5
Alex-ID
agm005674533
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.70
ų
Cell a
4.6647
Å
Cell b
7.7815
Å
Cell c
7.7815
Å
α angle
68.44
°
β angle
79.89
°
γ angle
79.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu12Pd2Pt5
Cu
12.00 · 63.2%
Pd
2.00 · 10.5%
Pt
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-91.0500
eV
Raw total energy
-91.0500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
8.1415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Cu2Pd Cu6PdPt CuPt

Computed at

2023-06-23 05:04:31.811813

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: agm005674533).

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 agm005674533
data_agm005674533
_cell_length_a     4.66474
_cell_length_b     7.78147
_cell_length_c     7.78147
_cell_angle_alpha  68.43805
_cell_angle_beta   79.89022
_cell_angle_gamma  79.89022
_cell_volume       256.70257
_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 0.01768 0.88388 0.88388 1.00000
  Cu2 Cu 0.20166 0.55181 0.03879 1.00000
  Cu3 Cu 0.20166 0.03879 0.55181 1.00000
  Cu4 Cu 0.58664 0.64511 0.15151 1.00000
  Cu5 Cu 0.58664 0.15151 0.64511 1.00000
  Cu6 Cu 0.30343 0.44431 0.44431 1.00000
  Cu7 Cu 0.69657 0.55569 0.55569 1.00000
  Cu8 Cu 0.41336 0.35489 0.84849 1.00000
  Cu9 Cu 0.41336 0.84849 0.35489 1.00000
  Cu10 Cu 0.79834 0.44819 0.96121 1.00000
  Cu11 Cu 0.79834 0.96121 0.44819 1.00000
  Cu12 Cu 0.98232 0.11612 0.11612 1.00000
  Pd1 Pd 1.00000 0.24881 0.75119 1.00000
  Pd2 Pd 0.00000 0.75119 0.24881 1.00000
  Pt1 Pt 0.43972 0.22020 0.22020 1.00000
  Pt2 Pt 0.87609 0.33783 0.33783 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.12391 0.66217 0.66217 1.00000
  Pt5 Pt 0.56028 0.77980 0.77980 1.00000
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