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Co3Pt2

Alexandria ALEX

Alex-ID: agm005408730 · Space group: R-3m (#166)

Basic Information

Formula
Co3Pt2
Alex-ID
agm005408730
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
65.77
ų
Cell a
10.7209
Å
Cell b
10.7209
Å
Cell c
10.7209
Å
α angle
14.34
°
β angle
14.34
°
γ angle
14.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pt2
Co
3.00 · 60.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-33.4610
eV
Raw total energy
-33.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2859
Total magnetisation
1.5588
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Co3Pt CoPt2

Computed at

2023-03-17 13:00:24.871909

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: agm005408730).

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 agm005408730
data_agm005408730
_cell_length_a     10.72094
_cell_length_b     10.72094
_cell_length_c     10.72094
_cell_angle_alpha  14.33619
_cell_angle_beta   14.33619
_cell_angle_gamma  14.33619
_cell_volume       65.77015
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.80413 0.80413 0.80413 1.00000
  Co3 Co 0.19587 0.19587 0.19587 1.00000
  Pt1 Pt 0.59886 0.59886 0.59886 1.00000
  Pt2 Pt 0.40114 0.40114 0.40114 1.00000
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