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Co4(NiPt)3

Alexandria ALEX

Alex-ID: agm005684256 · Space group: Amm2 (#38)

Basic Information

Formula
Co4(NiPt)3
Alex-ID
agm005684256
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
132.91
ų
Cell a
2.6725
Å
Cell b
7.0574
Å
Cell c
7.0574
Å
α angle
86.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4(NiPt)3
Co
4.00 · 40.0%
Ni
3.00 · 30.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-62.0748
eV
Raw total energy
-62.0748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
12.5566
Total magnetisation
10.1993
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

CoNiPt Ni3Pt Co3Pt

Computed at

2023-06-29 08:23:04.686283

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: agm005684256).

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 agm005684256
data_agm005684256
_cell_length_a     2.67249
_cell_length_b     7.05740
_cell_length_c     7.05739
_cell_angle_alpha  86.88731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.91186
_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 0.61487 0.38513 1.00000
  Co2 Co 0.00000 0.37081 0.62919 1.00000
  Co3 Co 0.00000 0.90163 0.86432 1.00000
  Co4 Co 0.00000 0.13568 0.09837 1.00000
  Ni1 Ni 0.00000 0.49932 0.01203 1.00000
  Ni2 Ni 0.00000 0.98797 0.50068 1.00000
  Ni3 Ni 0.50000 0.17841 0.82159 1.00000
  Pt1 Pt 0.50000 0.83162 0.16838 1.00000
  Pt2 Pt 0.50000 0.31027 0.33057 1.00000
  Pt3 Pt 0.50000 0.66943 0.68973 1.00000
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