Navigation

HEAS Data Platform · Materials Science Database

Co2Pt3

Alexandria ALEX

Alex-ID: agm005505679 · Space group: Fdd2 (#43)

Basic Information

Formula
Co2Pt3
Alex-ID
agm005505679
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
142.18
ų
Cell a
8.0165
Å
Cell b
6.9747
Å
Cell c
5.1671
Å
α angle
81.16
°
β angle
59.28
°
γ angle
39.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pt3
Co
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-64.7040
eV
Raw total energy
-64.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.9306
Total magnetisation
10.2928
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Co3Pt CoPt2

Computed at

2023-03-20 05:10:36.347984

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: agm005505679).

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 agm005505679
data_agm005505679
_cell_length_a     8.01649
_cell_length_b     6.97472
_cell_length_c     5.16714
_cell_angle_alpha  81.15578
_cell_angle_beta   59.28313
_cell_angle_gamma  39.56109
_cell_volume       142.17791
_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 0.90689 0.18393 0.55053 1.00000
  Co2 Co 0.35865 0.55053 0.18393 1.00000
  Co3 Co 0.06607 0.34311 0.89135 1.00000
  Co4 Co 0.69947 0.89135 0.34311 1.00000
  Pt1 Pt 0.47554 0.73151 0.45019 1.00000
  Pt2 Pt 0.34275 0.45019 0.73151 1.00000
  Pt3 Pt 0.51849 0.77446 0.90725 1.00000
  Pt4 Pt 0.79981 0.90725 0.77446 1.00000
  Pt5 Pt 0.91616 0.08384 0.08384 1.00000
  Pt6 Pt 0.16616 0.33384 0.33384 1.00000
Get direct link