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Fe2NiPt3

Alexandria ALEX

Alex-ID: agm017485860 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2NiPt3
Alex-ID
agm017485860
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.66
ų
Cell a
6.1081
Å
Cell b
6.1081
Å
Cell c
7.4433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiPt3
Fe
4.00 · 33.3%
Ni
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-84.2695
eV
Raw total energy
-84.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.5967
Total magnetisation
15.7631
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Fe3NiPt4 FeNiPt2

Computed at

2024-11-09 17:55:13.606371

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: agm017485860).

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 agm017485860
data_agm017485860
_cell_length_a     6.10810
_cell_length_b     6.10810
_cell_length_c     7.44334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11914
_cell_volume       166.66419
_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 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.83539 0.16461 0.50000 1.00000
  Fe4 Fe 0.16461 0.83539 0.50000 1.00000
  Ni1 Ni 0.83578 0.16422 0.00000 1.00000
  Ni2 Ni 0.16422 0.83578 0.00000 1.00000
  Pt1 Pt 0.33251 0.66749 0.24879 1.00000
  Pt2 Pt 0.00000 0.00000 0.75127 1.00000
  Pt3 Pt 0.66749 0.33251 0.75121 1.00000
  Pt4 Pt 0.33251 0.66749 0.75121 1.00000
  Pt5 Pt 0.66749 0.33251 0.24879 1.00000
  Pt6 Pt 0.00000 0.00000 0.24873 1.00000
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