Navigation

HEAS Data Platform · Materials Science Database

Cu(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005649936 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu(Pd3Pt)2
Alex-ID
agm005649936
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
275.25
ų
Cell a
7.4218
Å
Cell b
4.6966
Å
Cell c
8.1071
Å
α angle
90.00
°
β angle
103.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Pd3Pt)2
Cu
2.00 · 11.1%
Pd
12.00 · 66.7%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-94.4359
eV
Raw total energy
-94.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
31.8635
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB2C6_1972_spg14

Decomposition

CuPd3 Pd3Pt2

Computed at

2023-07-07 00:04:55.958774

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: agm005649936).

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 agm005649936
data_agm005649936
_cell_length_a     7.42180
_cell_length_b     4.69660
_cell_length_c     8.10707
_cell_angle_alpha  90.00000
_cell_angle_beta   103.08496
_cell_angle_gamma  90.00000
_cell_volume       275.25287
_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 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.67142 0.94335 0.28108 1.00000
  Pd2 Pd 0.83386 0.52534 0.55257 1.00000
  Pd3 Pd 0.83372 0.54072 0.88857 1.00000
  Pd4 Pd 0.66628 0.04072 0.61143 1.00000
  Pd5 Pd 0.66614 0.02534 0.94743 1.00000
  Pd6 Pd 0.82858 0.44335 0.21892 1.00000
  Pd7 Pd 0.32858 0.05665 0.71892 1.00000
  Pd8 Pd 0.16614 0.47466 0.44743 1.00000
  Pd9 Pd 0.16628 0.45928 0.11143 1.00000
  Pd10 Pd 0.33372 0.95928 0.38857 1.00000
  Pd11 Pd 0.33386 0.97466 0.05257 1.00000
  Pd12 Pd 0.17142 0.55665 0.78108 1.00000
  Pt1 Pt 0.00002 0.05115 0.82955 1.00000
  Pt2 Pt 0.49998 0.55115 0.67045 1.00000
  Pt3 Pt 0.50002 0.44885 0.32955 1.00000
  Pt4 Pt 0.99998 0.94885 0.17045 1.00000
Get direct link