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CoPd2Pt3

Alexandria ALEX

Alex-ID: agm033473596 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CoPd2Pt3
Alex-ID
agm033473596
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.39
ų
Cell a
6.1832
Å
Cell b
6.1832
Å
Cell c
3.9226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPd2Pt3
Co
1.00 · 16.7%
Pd
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-35.9330
eV
Raw total energy
-35.9330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9589
Total magnetisation
3.8671
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

Pd3Pt2 CoPdPt2 Pd2Pt3

Computed at

2025-04-13 15:36:13

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: agm033473596).

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 agm033473596
data_agm033473596
_cell_length_a     6.18321
_cell_length_b     6.18321
_cell_length_c     3.92256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.41134
_cell_volume       89.39060
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.83802 0.16198 0.50000 1.00000
  Pd2 Pd 0.16198 0.83802 0.50000 1.00000
  Pt1 Pt 0.33658 0.66342 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66342 0.33658 0.00000 1.00000
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