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Fe4Ni2Pt5

Alexandria ALEX

Alex-ID: agm005671271 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe4Ni2Pt5
Alex-ID
agm005671271
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
306.03
ų
Cell a
3.8932
Å
Cell b
5.8245
Å
Cell c
13.4960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ni2Pt5
Fe
8.00 · 36.4%
Ni
4.00 · 18.2%
Pt
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.0735
eV/atom
Corrected total energy
-153.3351
eV
Raw total energy
-153.3351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5249
Total magnetisation
30.7669
μB

Additional Information

Prototype ID

A2B4C5_650_spg55

Decomposition

Fe3NiPt4 FeNi2Pt Fe2NiPt

Computed at

2023-06-21 13:52:35.659661

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: agm005671271).

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 agm005671271
data_agm005671271
_cell_length_a     3.89319
_cell_length_b     5.82449
_cell_length_c     13.49596
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.03235
_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 0.29977 0.54650 1.00000
  Fe2 Fe 0.50000 0.70023 0.45350 1.00000
  Fe3 Fe 0.50000 0.79977 0.95350 1.00000
  Fe4 Fe 0.50000 0.20023 0.04650 1.00000
  Fe5 Fe 0.50000 0.39268 0.87223 1.00000
  Fe6 Fe 0.50000 0.60732 0.12777 1.00000
  Fe7 Fe 0.50000 0.89268 0.62777 1.00000
  Fe8 Fe 0.50000 0.10732 0.37223 1.00000
  Ni1 Ni 0.50000 0.50292 0.29362 1.00000
  Ni2 Ni 0.50000 0.49708 0.70638 1.00000
  Ni3 Ni 0.50000 0.00292 0.20638 1.00000
  Ni4 Ni 0.50000 0.99708 0.79362 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.31700 0.19521 1.00000
  Pt4 Pt 0.00000 0.68300 0.80479 1.00000
  Pt5 Pt 0.00000 0.81700 0.30479 1.00000
  Pt6 Pt 0.00000 0.18300 0.69521 1.00000
  Pt7 Pt 0.00000 0.40692 0.40583 1.00000
  Pt8 Pt 0.00000 0.59308 0.59417 1.00000
  Pt9 Pt 0.00000 0.90692 0.09417 1.00000
  Pt10 Pt 0.00000 0.09308 0.90583 1.00000
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