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Cu2Pd3Pt2

Alexandria ALEX

Alex-ID: agm003304560 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd3Pt2
Alex-ID
agm003304560
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.55
ų
Cell a
2.6988
Å
Cell b
6.5386
Å
Cell c
6.9589
Å
α angle
119.17
°
β angle
101.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd3Pt2
Cu
2.00 · 28.6%
Pd
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.0510
eV/atom
Corrected total energy
-35.7171
eV
Raw total energy
-35.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
10.9493
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

CuPd2Pt CuPt

Computed at

2022-01-23 07:55:34.987453

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: agm003304560).

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 agm003304560
data_agm003304560
_cell_length_a     2.69882
_cell_length_b     6.53863
_cell_length_c     6.95887
_cell_angle_alpha  119.17142
_cell_angle_beta   101.18118
_cell_angle_gamma  90.00000
_cell_volume       104.54731
_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 0.56093 0.90169 0.12185 1.00000
  Cu2 Cu 0.43907 0.09831 0.87815 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.21729 0.79735 0.43459 1.00000
  Pd3 Pd 0.78271 0.20265 0.56541 1.00000
  Pt1 Pt 0.85899 0.68082 0.71798 1.00000
  Pt2 Pt 0.14101 0.31918 0.28202 1.00000
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