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FeRh5

Alexandria ALEX

Alex-ID: agm005463575 · Space group: F-43m (#216)

Basic Information

Formula
FeRh5
Alex-ID
agm005463575
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
91.27
ų
Cell a
5.0538
Å
Cell b
5.0538
Å
Cell c
5.0538
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.4691
eV/atom
Formation energy
0.4284
eV/atom
Corrected total energy
-42.6493
eV
Raw total energy
-42.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7881
Total magnetisation
5.1684
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

FeRh7 FeRh3

Computed at

2023-03-20 20:03:19.293772

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: agm005463575).

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 agm005463575
data_agm005463575
_cell_length_a     5.05382
_cell_length_b     5.05382
_cell_length_c     5.05382
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       91.27318
_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 0.87481 0.37506 0.37506 1.00000
  Rh2 Rh 0.75000 0.75000 0.75000 1.00000
  Rh3 Rh 0.37506 0.87481 0.37506 1.00000
  Rh4 Rh 0.37506 0.37506 0.37506 1.00000
  Rh5 Rh 0.37506 0.37506 0.87481 1.00000
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