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Cu2Pd7Pt2

Alexandria ALEX

Alex-ID: agm003317954 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd7Pt2
Alex-ID
agm003317954
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.72
ų
Cell a
7.0873
Å
Cell b
5.3631
Å
Cell c
5.3631
Å
α angle
121.37
°
β angle
94.59
°
γ angle
94.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd7Pt2
Cu
2.00 · 18.2%
Pd
7.00 · 63.6%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-55.2581
eV
Raw total energy
-55.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.0322
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C7_240_spg12

Decomposition

CuPd2Pt CuPd3 Pd3Pt2

Computed at

2022-01-22 08:13:17.562697

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: agm003317954).

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 agm003317954
data_agm003317954
_cell_length_a     7.08725
_cell_length_b     5.36314
_cell_length_c     5.36314
_cell_angle_alpha  121.36891
_cell_angle_beta   94.58874
_cell_angle_gamma  94.58874
_cell_volume       171.71675
_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 0.25608 0.74392 1.00000
  Cu2 Cu 0.50000 0.74392 0.25608 1.00000
  Pd1 Pd 0.17955 0.97682 0.43809 1.00000
  Pd2 Pd 0.82045 0.56191 0.02318 1.00000
  Pd3 Pd 0.82045 0.02318 0.56191 1.00000
  Pd4 Pd 0.17955 0.43809 0.97682 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pd6 Pd 0.56910 0.77994 0.77994 1.00000
  Pd7 Pd 0.43090 0.22006 0.22006 1.00000
  Pt1 Pt 0.81242 0.43296 0.43296 1.00000
  Pt2 Pt 0.18758 0.56704 0.56704 1.00000
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