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CoPt4

Alexandria ALEX

Alex-ID: agm005409322 · Space group: I4/mmm (#139)

Basic Information

Formula
CoPt4
Alex-ID
agm005409322
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.28
ų
Cell a
7.0424
Å
Cell b
7.0424
Å
Cell c
7.0424
Å
α angle
150.15
°
β angle
150.15
°
γ angle
42.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPt4
Co
1.00 · 20.0%
Pt
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5710
eV/atom
Formation energy
0.5196
eV/atom
Corrected total energy
-28.8779
eV
Raw total energy
-28.8779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.7221
Total magnetisation
2.8825
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

CoPt2 Pt

Computed at

2023-03-17 12:33:05.439037

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: agm005409322).

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 agm005409322
data_agm005409322
_cell_length_a     7.04242
_cell_length_b     7.04242
_cell_length_c     7.04242
_cell_angle_alpha  150.15483
_cell_angle_beta   150.15483
_cell_angle_gamma  42.71418
_cell_volume       86.28384
_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
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.40502 0.40502 0.00000 1.00000
  Pt3 Pt 0.59498 0.59498 0.00000 1.00000
  Pt4 Pt 0.25000 0.75000 0.50000 1.00000
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