Navigation

HEAS Data Platform · Materials Science Database

Al4FeRh3

Alexandria ALEX

Alex-ID: agm017116885 · Space group: R-3m (#166)

Basic Information

Formula
Al4FeRh3
Alex-ID
agm017116885
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.67
ų
Cell a
7.2752
Å
Cell b
7.2752
Å
Cell c
7.2752
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4FeRh3
Al
4.00 · 50.0%
Fe
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.9143
eV/atom
Corrected total energy
-52.8139
eV
Raw total energy
-52.8139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4430
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Al4FeRh3

Computed at

2025-06-30 17:28:24

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: agm017116885).

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 agm017116885
data_agm017116885
_cell_length_a     7.27520
_cell_length_b     7.27520
_cell_length_c     7.27520
_cell_angle_alpha  33.53362
_cell_angle_beta   33.53362
_cell_angle_gamma  33.53362
_cell_volume       104.66696
_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
  Al1 Al 0.62748 0.62748 0.62748 1.00000
  Al2 Al 0.12210 0.12210 0.12210 1.00000
  Al3 Al 0.87790 0.87790 0.87790 1.00000
  Al4 Al 0.37252 0.37252 0.37252 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24988 0.24988 0.24988 1.00000
  Rh2 Rh 0.75012 0.75012 0.75012 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link