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FeRh2

Alexandria ALEX

Alex-ID: agm005510941 · Space group: Pa-3 (#205)

Basic Information

Formula
FeRh2
Alex-ID
agm005510941
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
187.23
ų
Cell a
5.7209
Å
Cell b
5.7209
Å
Cell c
5.7209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRh2
Rh
8.00 · 66.7%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6874
eV/atom
Formation energy
0.6372
eV/atom
Corrected total energy
-85.0158
eV
Raw total energy
-85.0158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
13.5445
Total magnetisation
13.0847
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

FeRh3 Fe4Rh3

Computed at

2023-04-07 18:30:39

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: agm005510941).

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 agm005510941
data_agm005510941
_cell_length_a     5.72086
_cell_length_b     5.72086
_cell_length_c     5.72086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.23331
_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 0.13037 0.63037 0.86963 1.00000
  Rh2 Rh 0.13037 0.86963 0.36963 1.00000
  Rh3 Rh 0.36963 0.13037 0.86963 1.00000
  Rh4 Rh 0.36963 0.36963 0.36963 1.00000
  Rh5 Rh 0.63037 0.63037 0.63037 1.00000
  Rh6 Rh 0.63037 0.86963 0.13037 1.00000
  Rh7 Rh 0.86963 0.13037 0.63037 1.00000
  Rh8 Rh 0.86963 0.36963 0.13037 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
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