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CoPd4Pt

Alexandria ALEX

Alex-ID: agm005751473 · Space group: C2/m (#12)

Basic Information

Formula
CoPd4Pt
Alex-ID
agm005751473
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.04
ų
Cell a
2.7554
Å
Cell b
7.2521
Å
Cell c
10.0116
Å
α angle
68.45
°
β angle
105.90
°
γ angle
101.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPd4Pt
Co
2.00 · 16.7%
Pd
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-67.6937
eV
Raw total energy
-67.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.6340
Total magnetisation
7.1806
μB

Additional Information

Prototype ID

ABC4_2888_spg12

Decomposition

Co(PdPt)2 Co3Pt Pd

Computed at

2023-07-28 03:06:54.408034

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: agm005751473).

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 agm005751473
data_agm005751473
_cell_length_a     2.75544
_cell_length_b     7.25208
_cell_length_c     10.01159
_cell_angle_alpha  68.45485
_cell_angle_beta   105.90164
_cell_angle_gamma  101.00828
_cell_volume       178.04464
_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
  Co1 Co 0.69002 0.10210 0.38832 1.00000
  Co2 Co 0.30998 0.89790 0.61168 1.00000
  Pd1 Pd 0.61911 0.99988 0.87036 1.00000
  Pd2 Pd 0.95124 0.67298 0.86553 1.00000
  Pd3 Pd 0.34679 0.43541 0.37785 1.00000
  Pd4 Pd 0.65321 0.56459 0.62215 1.00000
  Pd5 Pd 0.97397 0.20796 0.62028 1.00000
  Pd6 Pd 0.04876 0.32702 0.13447 1.00000
  Pd7 Pd 0.02603 0.79204 0.37972 1.00000
  Pd8 Pd 0.38089 0.00012 0.12964 1.00000
  Pt1 Pt 0.28825 0.33422 0.87269 1.00000
  Pt2 Pt 0.71175 0.66578 0.12731 1.00000
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