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FeRh

Alexandria ALEX

Alex-ID: agm004444147 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
FeRh
Alex-ID
agm004444147
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
213.11
ų
Cell a
4.5898
Å
Cell b
5.3387
Å
Cell c
8.6972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRh
Fe
8.00 · 50.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-126.2713
eV
Raw total energy
-126.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.6687
Total magnetisation
25.3343
μB

Additional Information

Prototype ID

AB_2255_spg19

Decomposition

FeRh3 Fe4Rh3

Computed at

2022-05-30 04:06:33.455263

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: agm004444147).

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 agm004444147
data_agm004444147
_cell_length_a     4.58979
_cell_length_b     5.33870
_cell_length_c     8.69720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.11196
_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 0.34172 0.87340 0.00223 1.00000
  Fe2 Fe 0.84172 0.62660 0.99777 1.00000
  Fe3 Fe 0.65828 0.37340 0.49777 1.00000
  Fe4 Fe 0.15828 0.12660 0.50223 1.00000
  Fe5 Fe 0.49772 0.62745 0.74842 1.00000
  Fe6 Fe 0.99772 0.87255 0.25158 1.00000
  Fe7 Fe 0.50228 0.12745 0.75158 1.00000
  Fe8 Fe 0.00228 0.37255 0.24842 1.00000
  Rh1 Rh 0.83704 0.11907 0.00169 1.00000
  Rh2 Rh 0.33704 0.38093 0.99831 1.00000
  Rh3 Rh 0.16296 0.61907 0.49831 1.00000
  Rh4 Rh 0.66296 0.88093 0.50169 1.00000
  Rh5 Rh 0.00932 0.87365 0.75125 1.00000
  Rh6 Rh 0.50932 0.62635 0.24875 1.00000
  Rh7 Rh 0.99068 0.37365 0.74875 1.00000
  Rh8 Rh 0.49068 0.12635 0.25125 1.00000
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