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CuPd3Pt2

Alexandria ALEX

Alex-ID: agm019433337 · Space group: C2/c (#15)

Basic Information

Formula
CuPd3Pt2
Alex-ID
agm019433337
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.13
ų
Cell a
7.3271
Å
Cell b
7.3271
Å
Cell c
4.7707
Å
α angle
90.37
°
β angle
89.63
°
γ angle
135.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd3Pt2
Cu
2.00 · 16.7%
Pd
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.0282
eV/atom
Corrected total energy
-64.1675
eV
Raw total energy
-64.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
22.7318
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C3_349_spg72

Decomposition

CuPd2Pt Pd3Pt2 CuPt

Computed at

2025-04-15 05:17:48

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: agm019433337).

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 agm019433337
data_agm019433337
_cell_length_a     7.32710
_cell_length_b     7.32710
_cell_length_c     4.77070
_cell_angle_alpha  90.37470
_cell_angle_beta   89.62530
_cell_angle_gamma  135.30732
_cell_volume       180.12697
_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 0.12438 0.12438 0.75000 1.00000
  Cu2 Cu 0.87562 0.87562 0.25000 1.00000
  Pd1 Pd 0.36695 0.36695 0.25000 1.00000
  Pd2 Pd 0.63305 0.63305 0.75000 1.00000
  Pd3 Pd 0.20935 0.53958 0.91347 1.00000
  Pd4 Pd 0.53958 0.20935 0.58653 1.00000
  Pd5 Pd 0.46042 0.79065 0.41347 1.00000
  Pd6 Pd 0.79065 0.46042 0.08653 1.00000
  Pt1 Pt 0.04161 0.71689 0.57926 1.00000
  Pt2 Pt 0.28311 0.95839 0.07926 1.00000
  Pt3 Pt 0.71689 0.04161 0.92074 1.00000
  Pt4 Pt 0.95839 0.28311 0.42074 1.00000
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