Navigation

HEAS Data Platform · Materials Science Database

Fe3NiPt2

Alexandria ALEX

Alex-ID: agm005661572 · Space group: C2/m (#12)

Basic Information

Formula
Fe3NiPt2
Alex-ID
agm005661572
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.80
ų
Cell a
4.5757
Å
Cell b
2.6742
Å
Cell c
6.6873
Å
α angle
101.47
°
β angle
84.44
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3NiPt2
Fe
3.00 · 50.0%
Ni
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.1133
eV/atom
Corrected total energy
-44.0279
eV
Raw total energy
-44.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.6098
Total magnetisation
9.7056
μB

Additional Information

Prototype ID

AB2C3_209_spg8

Decomposition

Fe6NiPt5 Fe2NiPt

Computed at

2023-08-17 18:17:00.345267

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: agm005661572).

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 agm005661572
data_agm005661572
_cell_length_a     4.57572
_cell_length_b     2.67422
_cell_length_c     6.68735
_cell_angle_alpha  101.46813
_cell_angle_beta   84.43758
_cell_angle_gamma  89.92060
_cell_volume       79.80050
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.87592 0.34368 0.68254 1.00000
  Fe3 Fe 0.12408 0.65632 0.31746 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.37254 0.83935 0.67558 1.00000
  Pt2 Pt 0.62746 0.16065 0.32442 1.00000
Get direct link