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Fe5Rh

Alexandria ALEX

Alex-ID: agm003197331 · Space group: P2/m (#10)

Basic Information

Formula
Fe5Rh
Alex-ID
agm003197331
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
74.29
ų
Cell a
2.5673
Å
Cell b
7.0937
Å
Cell c
4.0795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Rh
Fe
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-49.5728
eV
Raw total energy
-49.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.3645
Total magnetisation
13.9183
μB

Additional Information

Prototype ID

AB5_66_spg10

Decomposition

Fe3Rh Fe

Computed at

2021-12-05 13:04:55.141606

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: agm003197331).

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 agm003197331
data_agm003197331
_cell_length_a     2.56731
_cell_length_b     7.09374
_cell_length_c     4.07954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.31591
_cell_volume       74.29489
_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 0.98296 0.00680 0.00000 1.00000
  Fe2 Fe 0.66375 0.17249 0.50000 1.00000
  Fe3 Fe 0.33333 0.33333 0.00000 1.00000
  Fe4 Fe 0.00292 0.49418 0.50000 1.00000
  Fe5 Fe 0.68371 0.65986 0.00000 1.00000
  Rh1 Rh 0.33333 0.83333 0.50000 1.00000
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