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FeRh4

Alexandria ALEX

Alex-ID: agm005528097 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
FeRh4
Alex-ID
agm005528097
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
311.29
ų
Cell a
7.3949
Å
Cell b
7.3949
Å
Cell c
7.3949
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRh4
Rh
16.00 · 80.0%
Fe
4.00 · 20.0%

Energy & Stability

Energy above hull
0.5223
eV/atom
Formation energy
0.4782
eV/atom
Corrected total energy
-141.9098
eV
Raw total energy
-141.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9690
Total magnetisation
13.9912
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

FeRh7 FeRh3

Computed at

2023-08-20 14:28:41

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: agm005528097).

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 agm005528097
data_agm005528097
_cell_length_a     7.39487
_cell_length_b     7.39487
_cell_length_c     7.39487
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       311.29306
_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 0.37347 0.37347 0.37347 1.00000
  Rh2 Rh 1.00000 1.00000 0.62653 1.00000
  Rh3 Rh 1.00000 0.62653 1.00000 1.00000
  Rh4 Rh 0.62653 0.00000 0.00000 1.00000
  Rh5 Rh 1.00000 0.33346 0.33346 1.00000
  Rh6 Rh 0.00000 0.66654 0.66654 1.00000
  Rh7 Rh 0.33346 1.00000 0.33346 1.00000
  Rh8 Rh 0.66654 0.00000 0.66654 1.00000
  Rh9 Rh 0.33346 0.33346 1.00000 1.00000
  Rh10 Rh 0.66654 0.66654 0.00000 1.00000
  Rh11 Rh 0.50000 0.25000 0.75000 1.00000
  Rh12 Rh 0.50000 0.75000 0.25000 1.00000
  Rh13 Rh 0.75000 0.50000 0.25000 1.00000
  Rh14 Rh 0.25000 0.50000 0.75000 1.00000
  Rh15 Rh 0.25000 0.75000 0.50000 1.00000
  Rh16 Rh 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.68914 0.68914 0.68914 1.00000
  Fe2 Fe 0.00000 0.00000 0.31086 1.00000
  Fe3 Fe 0.00000 0.31086 0.00000 1.00000
  Fe4 Fe 0.31086 0.00000 0.00000 1.00000
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