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Fe3(NiPt)4

Alexandria ALEX

Alex-ID: agm005709134 · Space group: Immm (#71)

Basic Information

Formula
Fe3(NiPt)4
Alex-ID
agm005709134
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.19
ų
Cell a
2.6805
Å
Cell b
3.6521
Å
Cell c
14.9021
Å
α angle
97.03
°
β angle
95.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(NiPt)4
Fe
3.00 · 27.3%
Ni
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.1513
eV/atom
Corrected total energy
-74.5405
eV
Raw total energy
-74.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.7140
Total magnetisation
12.4857
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Fe3NiPt4 FeNiPt2 FeNi2Pt

Computed at

2023-06-29 23:18:09.109522

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: agm005709134).

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 agm005709134
data_agm005709134
_cell_length_a     2.68055
_cell_length_b     3.65209
_cell_length_c     14.90211
_cell_angle_alpha  97.03201
_cell_angle_beta   95.17386
_cell_angle_gamma  89.99627
_cell_volume       144.18940
_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 0.63541 0.63587 0.27203 1.00000
  Fe2 Fe 0.36456 0.36416 0.72797 1.00000
  Fe3 Fe 1.00000 0.00001 0.00000 1.00000
  Ni1 Ni 0.09414 0.09430 0.18867 1.00000
  Ni2 Ni 0.27109 0.27071 0.54109 1.00000
  Ni3 Ni 0.72886 0.72931 0.45889 1.00000
  Ni4 Ni 0.90585 0.90573 0.81134 1.00000
  Pt1 Pt 0.54752 0.54784 0.09574 1.00000
  Pt2 Pt 0.45248 0.45218 0.90427 1.00000
  Pt3 Pt 0.81759 0.81722 0.63407 1.00000
  Pt4 Pt 0.18237 0.18281 0.36593 1.00000
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