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CoCu3Pt4

Alexandria ALEX

Alex-ID: agm005982004 · Space group: I4/mmm (#139)

Basic Information

Formula
CoCu3Pt4
Alex-ID
agm005982004
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.82
ų
Cell a
3.9009
Å
Cell b
3.9010
Å
Cell c
7.7862
Å
α angle
104.47
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCu3Pt4
Co
1.00 · 12.5%
Pt
4.00 · 50.0%
Cu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-44.4501
eV
Raw total energy
-44.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
8.9785
Total magnetisation
2.9979
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Co3Pt CuPt CoPt2

Computed at

2023-09-22 23:48:42.198135

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: agm005982004).

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 agm005982004
data_agm005982004
_cell_length_a     3.90091
_cell_length_b     3.90096
_cell_length_c     7.78618
_cell_angle_alpha  104.46824
_cell_angle_beta   104.50722
_cell_angle_gamma  90.00000
_cell_volume       110.82115
_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 0.00000 0.00000 1.00000
  Pt1 Pt 0.37652 0.37627 0.75304 1.00000
  Pt2 Pt 0.62348 0.62373 0.24696 1.00000
  Pt3 Pt 0.12348 0.12353 0.24696 1.00000
  Pt4 Pt 0.87652 0.87647 0.75304 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.75020 0.25025 0.50040 1.00000
  Cu3 Cu 0.24980 0.74975 0.49960 1.00000
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