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FeNiPt3

Alexandria ALEX

Alex-ID: agm005753452 · Space group: C2/c (#15)

Basic Information

Formula
FeNiPt3
Alex-ID
agm005753452
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.31
ų
Cell a
4.6450
Å
Cell b
4.6281
Å
Cell c
7.3156
Å
α angle
84.57
°
β angle
108.53
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNiPt3
Fe
2.00 · 20.0%
Ni
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-66.4884
eV
Raw total energy
-66.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.5841
Total magnetisation
9.5268
μB

Additional Information

Prototype ID

ABC3_5573_spg15

Decomposition

FeNiPt2 FeNiPt4

Computed at

2023-07-07 15:06:13.052403

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: agm005753452).

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 agm005753452
data_agm005753452
_cell_length_a     4.64504
_cell_length_b     4.62811
_cell_length_c     7.31559
_cell_angle_alpha  84.57274
_cell_angle_beta   108.52944
_cell_angle_gamma  107.38102
_cell_volume       142.30721
_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 0.86050 0.84432 0.00268 1.00000
  Fe2 Fe 0.16520 0.34447 0.61191 1.00000
  Ni1 Ni 0.36234 0.34460 0.00574 1.00000
  Ni2 Ni 0.66316 0.84414 0.60871 1.00000
  Pt1 Pt 0.56739 0.34444 0.41627 1.00000
  Pt2 Pt 0.76142 0.34432 0.80433 1.00000
  Pt3 Pt 0.06935 0.84454 0.42058 1.00000
  Pt4 Pt 0.95638 0.34435 0.19399 1.00000
  Pt5 Pt 0.45836 0.84439 0.19830 1.00000
  Pt6 Pt 0.26420 0.84443 0.81025 1.00000
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