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HEAS Data Platform · Materials Science Database

Co2Ni4Pt3

Alexandria ALEX

Alex-ID: agm005653604 · Space group: C2/c (#15)

Basic Information

Formula
Co2Ni4Pt3
Alex-ID
agm005653604
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.97
ų
Cell a
4.7230
Å
Cell b
7.4211
Å
Cell c
7.4307
Å
α angle
106.23
°
β angle
102.27
°
γ angle
102.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni4Pt3
Co
4.00 · 22.2%
Ni
8.00 · 44.4%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
0.0732
eV/atom
Corrected total energy
-109.9768
eV
Raw total energy
-109.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
25.2405
Total magnetisation
14.7540
μB

Additional Information

Prototype ID

A2B3C4_694_spg15

Decomposition

NiPt CoNiPt Ni3Pt

Computed at

2023-06-30 20:29:35.631068

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: agm005653604).

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 agm005653604
data_agm005653604
_cell_length_a     4.72296
_cell_length_b     7.42111
_cell_length_c     7.43072
_cell_angle_alpha  106.23465
_cell_angle_beta   102.26750
_cell_angle_gamma  102.18491
_cell_volume       233.97489
_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 0.63989 0.54088 0.16784 1.00000
  Co2 Co 0.85970 0.83232 0.46012 1.00000
  Co3 Co 0.36011 0.45912 0.83216 1.00000
  Co4 Co 0.14030 0.16768 0.53988 1.00000
  Ni1 Ni 0.49098 0.17698 0.03860 1.00000
  Ni2 Ni 0.00899 0.96136 0.82343 1.00000
  Ni3 Ni 0.50902 0.82302 0.96140 1.00000
  Ni4 Ni 0.99101 0.03864 0.17657 1.00000
  Ni5 Ni 0.89704 0.35522 0.35216 1.00000
  Ni6 Ni 0.60287 0.64763 0.64503 1.00000
  Ni7 Ni 0.10296 0.64478 0.64784 1.00000
  Ni8 Ni 0.39713 0.35237 0.35497 1.00000
  Pt1 Pt 0.03087 0.31773 0.02151 1.00000
  Pt2 Pt 0.46879 0.97864 0.68267 1.00000
  Pt3 Pt 0.96913 0.68227 0.97849 1.00000
  Pt4 Pt 0.53121 0.02136 0.31733 1.00000
  Pt5 Pt 0.75028 0.33310 0.66644 1.00000
  Pt6 Pt 0.24972 0.66690 0.33356 1.00000
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