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Fe2Rh3

Alexandria ALEX

Alex-ID: agm003193545 · Space group: Immm (#71)

Basic Information

Formula
Fe2Rh3
Alex-ID
agm003193545
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
67.18
ų
Cell a
2.7063
Å
Cell b
7.0593
Å
Cell c
3.7192
Å
α angle
105.27
°
β angle
90.00
°
γ angle
101.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Rh3
Fe
2.00 · 40.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-38.9327
eV
Raw total energy
-38.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.4385
Total magnetisation
5.9048
μB

Additional Information

Prototype ID

A2B3_34_spg139

Decomposition

FeRh3 Fe4Rh3

Computed at

2021-12-02 20:55:13.358968

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: agm003193545).

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 agm003193545
data_agm003193545
_cell_length_a     2.70635
_cell_length_b     7.05931
_cell_length_c     3.71919
_cell_angle_alpha  105.27334
_cell_angle_beta   90.00000
_cell_angle_gamma  101.05123
_cell_volume       67.17836
_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 0.00035 0.00070 0.00035 1.00000
  Fe2 Fe 0.59965 0.19930 0.59965 1.00000
  Rh1 Rh 0.19305 0.38609 0.19305 1.00000
  Rh2 Rh 0.80000 0.60000 0.80000 1.00000
  Rh3 Rh 0.40695 0.81391 0.40695 1.00000
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