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FeRh5

Alexandria ALEX

Alex-ID: agm005448979 · Space group: C2/m (#12)

Basic Information

Formula
FeRh5
Alex-ID
agm005448979
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.41
ų
Cell a
7.1169
Å
Cell b
7.1169
Å
Cell c
4.6794
Å
α angle
71.11
°
β angle
71.11
°
γ angle
21.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRh5
Fe
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-45.3487
eV
Raw total energy
-45.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.2177
Total magnetisation
3.3254
μB

Additional Information

Prototype ID

AB5_69_spg12

Decomposition

FeRh7 FeRh3

Computed at

2023-03-20 20:18:07.320210

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: agm005448979).

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 agm005448979
data_agm005448979
_cell_length_a     7.11685
_cell_length_b     7.11685
_cell_length_c     4.67937
_cell_angle_alpha  71.11049
_cell_angle_beta   71.11049
_cell_angle_gamma  21.88613
_cell_volume       83.40669
_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
  Rh1 Rh 0.16523 0.16523 0.50059 1.00000
  Rh2 Rh 0.33719 0.33719 0.00017 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.66281 0.66281 0.99983 1.00000
  Rh5 Rh 0.83477 0.83477 0.49941 1.00000
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