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FeRh2

Alexandria ALEX

Alex-ID: agm003197319 · Space group: C2/m (#12)

Basic Information

Formula
FeRh2
Alex-ID
agm003197319
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.62
ų
Cell a
2.7178
Å
Cell b
4.5946
Å
Cell c
7.1653
Å
α angle
68.70
°
β angle
100.93
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-46.3728
eV
Raw total energy
-46.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0404
Total magnetisation
6.3805
μB

Additional Information

Prototype ID

AB2_1827_spg2

Decomposition

FeRh3 Fe4Rh3

Computed at

2021-12-03 01:12:06.874549

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: agm003197319).

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 agm003197319
data_agm003197319
_cell_length_a     2.71785
_cell_length_b     4.59463
_cell_length_c     7.16528
_cell_angle_alpha  68.69590
_cell_angle_beta   100.93264
_cell_angle_gamma  90.00000
_cell_volume       81.61659
_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 0.99958 0.98801 0.99916 1.00000
  Fe2 Fe 0.16709 0.17866 0.33418 1.00000
  Rh1 Rh 0.33643 0.32811 0.67285 1.00000
  Rh2 Rh 0.50369 0.48458 0.00739 1.00000
  Rh3 Rh 0.66297 0.68209 0.32595 1.00000
  Rh4 Rh 0.83024 0.83855 0.66048 1.00000
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