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Fe2Rh3

Alexandria ALEX

Alex-ID: agm005409755 · Space group: R-3m (#166)

Basic Information

Formula
Fe2Rh3
Alex-ID
agm005409755
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
69.29
ų
Cell a
4.9514
Å
Cell b
4.9514
Å
Cell c
4.9514
Å
α angle
51.81
°
β angle
51.81
°
γ angle
51.81
°

Composition

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

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-38.2465
eV
Raw total energy
-38.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7895
Total magnetisation
7.9830
μB

Additional Information

Prototype ID

A2B3_36_spg71

Decomposition

FeRh3 Fe4Rh3

Computed at

2023-03-17 15:08:41.658636

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: agm005409755).

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 agm005409755
data_agm005409755
_cell_length_a     4.95139
_cell_length_b     4.95139
_cell_length_c     4.95139
_cell_angle_alpha  51.80665
_cell_angle_beta   51.80665
_cell_angle_gamma  51.80665
_cell_volume       69.29182
_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 0.30309 0.30309 0.30309 1.00000
  Fe2 Fe 0.69691 0.69691 0.69691 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.89558 0.89558 0.89558 1.00000
  Rh3 Rh 0.10442 0.10442 0.10442 1.00000
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