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Cu3(PdPt2)2

Alexandria ALEX

Alex-ID: agm005641908 · Space group: C2/m (#12)

Basic Information

Formula
Cu3(PdPt2)2
Alex-ID
agm005641908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.31
ų
Cell a
2.7230
Å
Cell b
6.5201
Å
Cell c
7.6910
Å
α angle
97.16
°
β angle
100.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(PdPt2)2
Cu
3.00 · 33.3%
Pd
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-47.1558
eV
Raw total energy
-47.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

CuPd2Pt Pd3Pt2 CuPt

Computed at

2023-06-26 23:18:46.784650

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: agm005641908).

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 agm005641908
data_agm005641908
_cell_length_a     2.72303
_cell_length_b     6.52009
_cell_length_c     7.69096
_cell_angle_alpha  97.16242
_cell_angle_beta   100.19669
_cell_angle_gamma  90.00000
_cell_volume       133.30893
_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 0.10587 0.36903 0.21174 1.00000
  Cu2 Cu 0.89413 0.63097 0.78826 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66386 0.04480 0.32772 1.00000
  Pd2 Pd 0.33614 0.95520 0.67228 1.00000
  Pt1 Pt 0.54623 0.69137 0.09246 1.00000
  Pt2 Pt 0.27953 0.34164 0.55907 1.00000
  Pt3 Pt 0.45377 0.30863 0.90754 1.00000
  Pt4 Pt 0.72047 0.65836 0.44093 1.00000
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