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Fe2Ni3Pt2

Alexandria ALEX

Alex-ID: agm005550871 · Space group: P2_1/c (#14)

Basic Information

Formula
Fe2Ni3Pt2
Alex-ID
agm005550871
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
182.37
ų
Cell a
4.3693
Å
Cell b
5.7559
Å
Cell c
9.6847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni3Pt2
Fe
4.00 · 28.6%
Ni
6.00 · 42.9%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-92.5782
eV
Raw total energy
-92.5782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.3196
Total magnetisation
17.1672
μB

Additional Information

Prototype ID

A2B2C3_608_spg14

Decomposition

Fe3NiPt4 FeNi2Pt Fe2NiPt

Computed at

2023-06-06 16:20:36.589635

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: agm005550871).

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 agm005550871
data_agm005550871
_cell_length_a     4.36929
_cell_length_b     5.75595
_cell_length_c     9.68470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.51629
_cell_volume       182.37329
_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 0.30437 0.69586 0.31517 1.00000
  Fe2 Fe 0.19563 0.80414 0.81517 1.00000
  Fe3 Fe 0.80437 0.19586 0.18483 1.00000
  Fe4 Fe 0.69563 0.30414 0.68483 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.28888 0.73792 0.05674 1.00000
  Ni4 Ni 0.21112 0.76208 0.55674 1.00000
  Ni5 Ni 0.78888 0.23792 0.44326 1.00000
  Ni6 Ni 0.71112 0.26208 0.94326 1.00000
  Pt1 Pt 0.90886 0.99124 0.65592 1.00000
  Pt2 Pt 0.40886 0.49124 0.84408 1.00000
  Pt3 Pt 0.59114 0.50876 0.15592 1.00000
  Pt4 Pt 0.09114 0.00876 0.34408 1.00000
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