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Fe(NiPt2)6

Alexandria ALEX

Alex-ID: agm006118975 · Space group: R-3 (#148)

Basic Information

Formula
Fe(NiPt2)6
Alex-ID
agm006118975
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
269.83
ų
Cell a
6.6709
Å
Cell b
7.1869
Å
Cell c
7.1869
Å
α angle
69.12
°
β angle
71.98
°
γ angle
108.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(NiPt2)6
Fe
1.00 · 5.3%
Ni
6.00 · 31.6%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.0675
eV/atom
Corrected total energy
-117.5053
eV
Raw total energy
-117.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1720
Total magnetisation
10.5920
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Fe(NiPt3)2 NiPt4 NiPt

Computed at

2023-08-25 17:56:50.517049

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: agm006118975).

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 agm006118975
data_agm006118975
_cell_length_a     6.67087
_cell_length_b     7.18690
_cell_length_c     7.18690
_cell_angle_alpha  69.12024
_cell_angle_beta   71.97696
_cell_angle_gamma  108.02304
_cell_volume       269.83352
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.42141 0.46824 0.21316 1.00000
  Ni2 Ni 0.04683 0.68140 0.53176 1.00000
  Ni3 Ni 0.36542 0.78684 0.68140 1.00000
  Ni4 Ni 0.57859 0.53176 0.78684 1.00000
  Ni5 Ni 0.95317 0.31860 0.46824 1.00000
  Ni6 Ni 0.63458 0.21316 0.31860 1.00000
  Pt1 Pt 0.52548 0.84605 0.26791 1.00000
  Pt2 Pt 0.67943 0.88604 0.84605 1.00000
  Pt3 Pt 0.79339 0.26791 0.88604 1.00000
  Pt4 Pt 0.47452 0.15395 0.73209 1.00000
  Pt5 Pt 0.32057 0.11396 0.15395 1.00000
  Pt6 Pt 0.20661 0.73209 0.11396 1.00000
  Pt7 Pt 0.26171 0.42473 0.62862 1.00000
  Pt8 Pt 0.10967 0.37138 0.05334 1.00000
  Pt9 Pt 0.16302 0.05334 0.57527 1.00000
  Pt10 Pt 0.73829 0.57527 0.37138 1.00000
  Pt11 Pt 0.89033 0.62862 0.94666 1.00000
  Pt12 Pt 0.83698 0.94666 0.42473 1.00000
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