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Co3(NiPt3)4

Alexandria ALEX

Alex-ID: agm003376952 · Space group: Im-3 (#204)

Basic Information

Formula
Co3(NiPt3)4
Alex-ID
agm003376952
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
388.56
ų
Cell a
7.9621
Å
Cell b
7.9621
Å
Cell c
7.9621
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(NiPt3)4
Co
3.00 · 15.8%
Ni
4.00 · 21.1%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.5532
eV/atom
Formation energy
0.4757
eV/atom
Corrected total energy
-108.5242
eV
Raw total energy
-108.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6247
Total magnetisation
15.2059
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

CoNiPt4 NiPt CoPt2

Computed at

2022-02-09 01:08:20.425667

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: agm003376952).

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 agm003376952
data_agm003376952
_cell_length_a     7.96205
_cell_length_b     7.96205
_cell_length_c     7.96205
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       388.55558
_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 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.64544 0.37614 0.73070 1.00000
  Pt2 Pt 0.35456 0.62386 0.26930 1.00000
  Pt3 Pt 0.35456 0.08526 0.73069 1.00000
  Pt4 Pt 0.37614 0.73070 0.64544 1.00000
  Pt5 Pt 0.73070 0.35456 0.08526 1.00000
  Pt6 Pt 0.26930 0.35456 0.62386 1.00000
  Pt7 Pt 0.08526 0.73070 0.35456 1.00000
  Pt8 Pt 0.26930 0.64544 0.91474 1.00000
  Pt9 Pt 0.64544 0.91474 0.26930 1.00000
  Pt10 Pt 0.62386 0.26930 0.35456 1.00000
  Pt11 Pt 0.73070 0.64544 0.37614 1.00000
  Pt12 Pt 0.91474 0.26930 0.64544 1.00000
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