Navigation

HEAS Data Platform · Materials Science Database

CoPt8

Alexandria ALEX

Alex-ID: agm014150562 · Space group: C2/m (#12)

Basic Information

Formula
CoPt8
Alex-ID
agm014150562
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.25
ų
Cell a
6.2309
Å
Cell b
6.2309
Å
Cell c
6.2247
Å
α angle
72.48
°
β angle
72.48
°
γ angle
36.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPt8
Co
1.00 · 11.1%
Pt
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.0058
eV/atom
Corrected total energy
-55.8798
eV
Raw total energy
-55.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.1268
Total magnetisation
4.1901
μB

Additional Information

Prototype ID

AB8_24_spg12

Decomposition

CoPt2 Pt

Computed at

2024-09-26 02:31:06.399436

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: agm014150562).

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 agm014150562
data_agm014150562
_cell_length_a     6.23086
_cell_length_b     6.23086
_cell_length_c     6.22473
_cell_angle_alpha  72.47835
_cell_angle_beta   72.47835
_cell_angle_gamma  36.78774
_cell_volume       137.24527
_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 0.00000 1.00000
  Pt1 Pt 0.61083 0.61083 0.32469 1.00000
  Pt2 Pt 0.38917 0.38917 0.67531 1.00000
  Pt3 Pt 0.27967 0.27967 0.32909 1.00000
  Pt4 Pt 0.83896 0.83896 0.00250 1.00000
  Pt5 Pt 0.72033 0.72033 0.67091 1.00000
  Pt6 Pt 0.16104 0.16104 0.99750 1.00000
  Pt7 Pt 0.05406 0.05406 0.67099 1.00000
  Pt8 Pt 0.94594 0.94594 0.32901 1.00000
Get direct link