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Cu2Pd4Pt3

Alexandria ALEX

Alex-ID: agm003336715 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd4Pt3
Alex-ID
agm003336715
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.25
ų
Cell a
3.9284
Å
Cell b
6.0958
Å
Cell c
6.1858
Å
α angle
107.46
°
β angle
108.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd4Pt3
Cu
2.00 · 22.2%
Pd
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.0507
eV/atom
Corrected total energy
-47.8115
eV
Raw total energy
-47.8115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

CuPd2Pt Pd3Pt2 CuPt

Computed at

2022-01-27 02:18:28.964591

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: agm003336715).

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 agm003336715
data_agm003336715
_cell_length_a     3.92841
_cell_length_b     6.09581
_cell_length_c     6.18581
_cell_angle_alpha  107.45787
_cell_angle_beta   108.51386
_cell_angle_gamma  90.00000
_cell_volume       133.24903
_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 0.33089 0.99911 0.66178 1.00000
  Cu2 Cu 0.66911 0.00089 0.33822 1.00000
  Pd1 Pd 0.55411 0.32625 0.10821 1.00000
  Pd2 Pd 0.77751 0.67531 0.55503 1.00000
  Pd3 Pd 0.44589 0.67375 0.89179 1.00000
  Pd4 Pd 0.22249 0.32469 0.44497 1.00000
  Pt1 Pt 0.88605 0.32355 0.77209 1.00000
  Pt2 Pt 0.11395 0.67645 0.22791 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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