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Al2Fe2Rh

Alexandria ALEX

Alex-ID: agm002953550 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Fe2Rh
Alex-ID
agm002953550
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
132.10
ų
Cell a
6.6659
Å
Cell b
6.6659
Å
Cell c
2.9730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe2Rh
Rh
2.00 · 20.0%
Fe
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3899
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-65.5666
eV
Raw total energy
-65.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
9.6697
Total magnetisation
8.7639
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Al3FeRh2 Al3Fe2Rh AlFe4

Computed at

2017-11-06 03:14:08

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: agm002953550).

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 agm002953550
data_agm002953550
_cell_length_a     6.66588
_cell_length_b     6.66588
_cell_length_c     2.97296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.10041
_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 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.15803 0.65803 0.50000 1.00000
  Fe2 Fe 0.65803 0.84197 0.50000 1.00000
  Fe3 Fe 0.84197 0.34197 0.50000 1.00000
  Fe4 Fe 0.34197 0.15803 0.50000 1.00000
  Al1 Al 0.35975 0.85975 0.00000 1.00000
  Al2 Al 0.85975 0.64025 0.00000 1.00000
  Al3 Al 0.64025 0.14025 0.00000 1.00000
  Al4 Al 0.14025 0.35975 0.00000 1.00000
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