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FeRh2

Alexandria ALEX

Alex-ID: agm005463587 · Space group: I4_1/amd (#141)

Basic Information

Formula
FeRh2
Alex-ID
agm005463587
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
83.15
ų
Cell a
11.6511
Å
Cell b
11.6511
Å
Cell c
11.6511
Å
α angle
166.74
°
β angle
166.74
°
γ angle
18.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRh2
Fe
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-45.5654
eV
Raw total energy
-45.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.1935
Total magnetisation
4.8839
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

FeRh3 Fe4Rh3

Computed at

2023-03-20 20:17:32.207214

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: agm005463587).

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 agm005463587
data_agm005463587
_cell_length_a     11.65108
_cell_length_b     11.65108
_cell_length_c     11.65108
_cell_angle_alpha  166.74448
_cell_angle_beta   166.74448
_cell_angle_gamma  18.78843
_cell_volume       83.14665
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.32576 0.82576 0.50000 1.00000
  Rh2 Rh 0.17424 0.67424 0.50000 1.00000
  Rh3 Rh 0.57576 0.57576 0.00000 1.00000
  Rh4 Rh 0.42424 0.42424 0.00000 1.00000
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