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FeNi2Pt5Rh2

Alexandria ALEX

Alex-ID: agm005131973 · Space group: P4/mbm (#127)

Basic Information

Formula
FeNi2Pt5Rh2
Alex-ID
agm005131973
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
300.91
ų
Cell a
3.9533
Å
Cell b
8.7244
Å
Cell c
8.7244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi2Pt5Rh2
Fe
2.00 · 10.0%
Ni
4.00 · 20.0%
Pt
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
0.1384
eV/atom
Corrected total energy
-127.5788
eV
Raw total energy
-127.5788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.1437
Total magnetisation
18.0008
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

FeNi2Pt3 PtRh6 FeNiPt4 NiPt

Computed at

2022-07-14 19:38:47.845344

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: agm005131973).

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 agm005131973
data_agm005131973
_cell_length_a     3.95332
_cell_length_b     8.72441
_cell_length_c     8.72441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.90805
_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
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.12205 0.62205 1.00000
  Ni2 Ni 0.00000 0.87795 0.37795 1.00000
  Ni3 Ni 0.00000 0.62205 0.87795 1.00000
  Ni4 Ni 0.00000 0.37795 0.12205 1.00000
  Pt1 Pt 0.50000 0.19276 0.09283 1.00000
  Pt2 Pt 0.50000 0.80724 0.90717 1.00000
  Pt3 Pt 0.50000 0.09283 0.80724 1.00000
  Pt4 Pt 0.50000 0.69276 0.40717 1.00000
  Pt5 Pt 0.50000 0.90717 0.19276 1.00000
  Pt6 Pt 0.50000 0.30724 0.59283 1.00000
  Pt7 Pt 0.50000 0.59283 0.69276 1.00000
  Pt8 Pt 0.50000 0.40717 0.30724 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.67382 0.17382 1.00000
  Rh2 Rh 0.00000 0.32618 0.82618 1.00000
  Rh3 Rh 0.00000 0.17382 0.32618 1.00000
  Rh4 Rh 0.00000 0.82618 0.67382 1.00000
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