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Fe2RhAu

Alexandria ALEX

Alex-ID: agm002829096 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Fe2RhAu
Alex-ID
agm002829096
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.82
ų
Cell a
6.8936
Å
Cell b
6.8936
Å
Cell c
5.5573
Å
α angle
51.67
°
β angle
51.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2RhAu
Rh
2.00 · 25.0%
Au
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4995
eV/atom
Formation energy
0.4602
eV/atom
Corrected total energy
-51.4270
eV
Raw total energy
-51.4270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0234
Total magnetisation
14.0579
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Fe2Rh Au

Computed at

2017-01-21 05:41:53

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: agm002829096).

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 agm002829096
data_agm002829096
_cell_length_a     6.89361
_cell_length_b     6.89361
_cell_length_c     5.55726
_cell_angle_alpha  51.66673
_cell_angle_beta   51.66673
_cell_angle_gamma  90.00000
_cell_volume       126.82362
_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
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.60854 0.12500 0.25000 1.00000
  Fe2 Fe 0.14146 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.39146 0.75000 1.00000
  Fe4 Fe 0.87500 0.85854 0.75000 1.00000
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