Navigation

HEAS Data Platform · Materials Science Database

Ni5Pt

Alexandria ALEX

Alex-ID: agm008201477 · Space group: R32 (#155)

Basic Information

Formula
Ni5Pt
Alex-ID
agm008201477
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
71.07
ų
Cell a
4.9108
Å
Cell b
4.9108
Å
Cell c
4.9108
Å
α angle
53.53
°
β angle
53.53
°
γ angle
53.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Pt
Ni
5.00 · 83.3%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-35.0394
eV
Raw total energy
-35.0394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7428
Total magnetisation
3.7024
μB

Additional Information

Prototype ID

AB5_186_spg71

Decomposition

Ni3Pt Ni

Computed at

2024-05-10 06:01:03.224551

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: agm008201477).

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 agm008201477
data_agm008201477
_cell_length_a     4.91076
_cell_length_b     4.91076
_cell_length_c     4.91076
_cell_angle_alpha  53.53293
_cell_angle_beta   53.53293
_cell_angle_gamma  53.53293
_cell_volume       71.06929
_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
  Ni1 Ni 0.67134 0.32866 0.00000 1.00000
  Ni2 Ni 0.32866 0.00000 0.67134 1.00000
  Ni3 Ni 0.00000 0.67134 0.32866 1.00000
  Ni4 Ni 0.83328 0.83328 0.83328 1.00000
  Ni5 Ni 0.16672 0.16672 0.16672 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link