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Fe5Ni5Pt2

Alexandria ALEX

Alex-ID: agm005647708 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Ni5Pt2
Alex-ID
agm005647708
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.79
ų
Cell a
3.6913
Å
Cell b
7.6314
Å
Cell c
5.8510
Å
α angle
71.93
°
β angle
71.61
°
γ angle
76.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ni5Pt2
Fe
5.00 · 41.7%
Ni
5.00 · 41.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-84.5237
eV
Raw total energy
-84.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.2870
Total magnetisation
17.9093
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Fe2NiPt FeNi3

Computed at

2023-06-18 22:57:35.968132

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: agm005647708).

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 agm005647708
data_agm005647708
_cell_length_a     3.69135
_cell_length_b     7.63136
_cell_length_c     5.85100
_cell_angle_alpha  71.93235
_cell_angle_beta   71.61228
_cell_angle_gamma  76.00402
_cell_volume       146.78805
_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 0.91727 0.76235 0.40312 1.00000
  Fe2 Fe 0.24366 0.76326 0.74942 1.00000
  Fe3 Fe 0.75634 0.23674 0.25058 1.00000
  Fe4 Fe 0.08273 0.23765 0.59688 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.42322 0.23836 0.91521 1.00000
  Ni3 Ni 0.33206 0.99958 0.33629 1.00000
  Ni4 Ni 0.66794 0.00042 0.66371 1.00000
  Ni5 Ni 0.57678 0.76164 0.08479 1.00000
  Pt1 Pt 0.83803 0.50459 0.81934 1.00000
  Pt2 Pt 0.16197 0.49541 0.18066 1.00000
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