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Fe2PtRh2

Alexandria ALEX

Alex-ID: agm034309426 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe2PtRh2
Alex-ID
agm034309426
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.63
ų
Cell a
9.4978
Å
Cell b
9.4978
Å
Cell c
9.4978
Å
α angle
163.56
°
β angle
163.56
°
γ angle
23.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2PtRh2
Fe
2.00 · 40.0%
Pt
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-38.1393
eV
Raw total energy
-38.1393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.1137
Total magnetisation
5.9652
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Fe4Rh3 FePtRh2 Fe6Pt5Rh

Computed at

2025-04-16 14:28:08

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: agm034309426).

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 agm034309426
data_agm034309426
_cell_length_a     9.49783
_cell_length_b     9.49783
_cell_length_c     9.49783
_cell_angle_alpha  163.55801
_cell_angle_beta   163.55801
_cell_angle_gamma  23.33370
_cell_volume       68.62579
_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 0.60120 0.60120 0.00000 1.00000
  Fe2 Fe 0.39880 0.39880 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.80206 0.80206 0.00000 1.00000
  Rh2 Rh 0.19794 0.19794 0.00000 1.00000
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