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Cu2Pd2Pt3

Alexandria ALEX

Alex-ID: agm003304559 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd2Pt3
Alex-ID
agm003304559
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.49
ų
Cell a
2.7558
Å
Cell b
6.0650
Å
Cell c
6.7567
Å
α angle
110.70
°
β angle
89.97
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd2Pt3
Cu
2.00 · 28.6%
Pd
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.0654
eV/atom
Corrected total energy
-37.4273
eV
Raw total energy
-37.4273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

CuPd2Pt Pd3Pt2 CuPt

Computed at

2022-01-23 07:55:10.204673

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: agm003304559).

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 agm003304559
data_agm003304559
_cell_length_a     2.75578
_cell_length_b     6.06498
_cell_length_c     6.75671
_cell_angle_alpha  110.70144
_cell_angle_beta   89.96785
_cell_angle_gamma  103.12245
_cell_volume       102.48550
_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 0.57369 0.14646 0.71753 1.00000
  Cu2 Cu 0.42631 0.85354 0.28247 1.00000
  Pd1 Pd 0.86584 0.73071 0.56818 1.00000
  Pd2 Pd 0.13416 0.26929 0.43182 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.71537 0.43144 0.14621 1.00000
  Pt3 Pt 0.28463 0.56856 0.85379 1.00000
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