Navigation

HEAS Data Platform · Materials Science Database

CoNi3Pt2

Alexandria ALEX

Alex-ID: agm014842286 · Space group: Imma (#74)

Basic Information

Formula
CoNi3Pt2
Alex-ID
agm014842286
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.39
ų
Cell a
6.9572
Å
Cell b
6.9572
Å
Cell c
6.9572
Å
α angle
149.14
°
β angle
116.45
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi3Pt2
Co
2.00 · 16.7%
Ni
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-73.8113
eV
Raw total energy
-73.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
17.1182
Total magnetisation
8.7251
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

NiPt CoNiPt Ni3Pt

Computed at

2025-04-13 19:15:31

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: agm014842286).

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 agm014842286
data_agm014842286
_cell_length_a     6.95717
_cell_length_b     6.95717
_cell_length_c     6.95717
_cell_angle_alpha  149.13631
_cell_angle_beta   116.44812
_cell_angle_gamma  72.31537
_cell_volume       152.38989
_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 0.57530 0.82530 0.75000 1.00000
  Co2 Co 0.42470 0.17470 0.25000 1.00000
  Ni1 Ni 0.66168 0.67094 0.99074 1.00000
  Ni2 Ni 0.81980 0.32906 0.49074 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.33832 0.32906 0.00926 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.18020 0.67094 0.50926 1.00000
  Pt1 Pt 0.91496 0.16496 0.75000 1.00000
  Pt2 Pt 0.25897 0.50897 0.75000 1.00000
  Pt3 Pt 0.08504 0.83504 0.25000 1.00000
  Pt4 Pt 0.74103 0.49103 0.25000 1.00000
Get direct link