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FeRh2

Alexandria ALEX

Alex-ID: agm005452147 · Space group: Cmcm (#63)

Basic Information

Formula
FeRh2
Alex-ID
agm005452147
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
82.13
ų
Cell a
7.0310
Å
Cell b
7.0310
Å
Cell c
2.8017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.63
°

Composition

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

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-45.9919
eV
Raw total energy
-45.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
7.1909
Total magnetisation
7.5135
μB

Additional Information

Prototype ID

AB2_2212_spg63

Decomposition

FeRh3 Fe4Rh3

Computed at

2023-03-20 20:02:00.975624

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: agm005452147).

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 agm005452147
data_agm005452147
_cell_length_a     7.03097
_cell_length_b     7.03097
_cell_length_c     2.80168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.63062
_cell_volume       82.12877
_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 0.57239 0.42761 0.75000 1.00000
  Fe2 Fe 0.42761 0.57239 0.25000 1.00000
  Rh1 Rh 0.27006 0.72994 0.75000 1.00000
  Rh2 Rh 0.08847 0.91153 0.25000 1.00000
  Rh3 Rh 0.91153 0.08847 0.75000 1.00000
  Rh4 Rh 0.72994 0.27006 0.25000 1.00000
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