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CoCuNi2Pt5

Alexandria ALEX

Alex-ID: agm005175876 · Space group: I4/mcm (#140)

Basic Information

Formula
CoCuNi2Pt5
Alex-ID
agm005175876
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
262.86
ų
Cell a
6.1235
Å
Cell b
6.1235
Å
Cell c
8.2395
Å
α angle
111.81
°
β angle
111.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuNi2Pt5
Co
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
4.00 · 22.2%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3641
eV/atom
Formation energy
0.2690
eV/atom
Corrected total energy
-101.7412
eV
Raw total energy
-101.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5638
Total magnetisation
9.0213
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

CuPt CoPt2 NiPt

Computed at

2023-01-20 01:37:34.686081

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: agm005175876).

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 agm005175876
data_agm005175876
_cell_length_a     6.12353
_cell_length_b     6.12353
_cell_length_c     8.23950
_cell_angle_alpha  111.81406
_cell_angle_beta   111.81406
_cell_angle_gamma  90.00000
_cell_volume       262.85946
_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 0.25000 0.75000 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.25000 0.50000 1.00000
  Cu2 Cu 0.75000 0.75000 0.50000 1.00000
  Ni1 Ni 0.12117 0.37883 0.00000 1.00000
  Ni2 Ni 0.62117 0.12117 1.00000 1.00000
  Ni3 Ni 0.37883 0.87883 0.00000 1.00000
  Ni4 Ni 0.87883 0.62117 0.00000 1.00000
  Pt1 Pt 0.92139 0.42139 0.28766 1.00000
  Pt2 Pt 0.63373 0.13373 0.71234 1.00000
  Pt3 Pt 0.07861 0.57861 0.71234 1.00000
  Pt4 Pt 0.13373 0.07861 0.71234 1.00000
  Pt5 Pt 0.57861 0.63373 0.71234 1.00000
  Pt6 Pt 0.86627 0.92139 0.28766 1.00000
  Pt7 Pt 0.42139 0.36627 0.28766 1.00000
  Pt8 Pt 0.36627 0.86627 0.28766 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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