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Fe4Pt3Rh

Alexandria ALEX

Alex-ID: agm063759632 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Pt3Rh
Alex-ID
agm063759632
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.29
ų
Cell a
7.8829
Å
Cell b
7.8829
Å
Cell c
7.8829
Å
α angle
151.50
°
β angle
151.50
°
γ angle
40.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Pt3Rh
Fe
4.00 · 50.0%
Pt
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-60.8803
eV
Raw total energy
-60.8803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9534
Total magnetisation
13.6838
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Fe4Rh3 FePtRh2 Fe6Pt5Rh

Computed at

2024-10-03 19:42:30.712716

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: agm063759632).

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 agm063759632
data_agm063759632
_cell_length_a     7.88292
_cell_length_b     7.88292
_cell_length_c     7.88292
_cell_angle_alpha  151.50140
_cell_angle_beta   151.50140
_cell_angle_gamma  40.74188
_cell_volume       111.28679
_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 0.12343 0.62343 0.50000 1.00000
  Fe2 Fe 0.87657 0.37657 0.50000 1.00000
  Fe3 Fe 0.37657 0.87657 0.50000 1.00000
  Fe4 Fe 0.62343 0.12343 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.75031 0.75031 0.00000 1.00000
  Pt3 Pt 0.24969 0.24969 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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