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Cu2Pd3Pt2

Alexandria ALEX

Alex-ID: agm010037299 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd3Pt2
Alex-ID
agm010037299
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.64
ų
Cell a
4.7877
Å
Cell b
4.7877
Å
Cell c
8.0656
Å
α angle
85.69
°
β angle
94.31
°
γ angle
146.16
°

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
0.0322
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-36.4181
eV
Raw total energy
-36.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
9.6192
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

CuPd2Pt CuPt

Computed at

2025-04-18 00:35:06

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: agm010037299).

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 agm010037299
data_agm010037299
_cell_length_a     4.78773
_cell_length_b     4.78773
_cell_length_c     8.06558
_cell_angle_alpha  85.68606
_cell_angle_beta   94.31394
_cell_angle_gamma  146.15736
_cell_volume       102.64455
_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 0.57115 0.42885 0.78798 1.00000
  Cu2 Cu 0.42885 0.57115 0.21202 1.00000
  Pd1 Pd 0.86064 0.13936 0.92809 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.13936 0.86064 0.07191 1.00000
  Pt1 Pt 0.71961 0.28039 0.35437 1.00000
  Pt2 Pt 0.28039 0.71961 0.64563 1.00000
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