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Al(ReRh)2

Alexandria ALEX

Alex-ID: agm012008274 · Space group: R-3m (#166)

Basic Information

Formula
Al(ReRh)2
Alex-ID
agm012008274
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
73.12
ų
Cell a
5.1763
Å
Cell b
5.1763
Å
Cell c
5.1763
Å
α angle
49.25
°
β angle
49.25
°
γ angle
49.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(ReRh)2
Al
1.00 · 20.0%
Re
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3984
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-44.0215
eV
Raw total energy
-44.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Re3Rh ReRh AlRh

Computed at

2024-06-24 11:54:10.528143

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: agm012008274).

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 agm012008274
data_agm012008274
_cell_length_a     5.17625
_cell_length_b     5.17625
_cell_length_c     5.17625
_cell_angle_alpha  49.24768
_cell_angle_beta   49.24768
_cell_angle_gamma  49.24768
_cell_volume       73.11856
_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 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.68849 0.68849 0.68849 1.00000
  Re2 Re 0.31151 0.31151 0.31151 1.00000
  Rh1 Rh 0.11173 0.11173 0.11173 1.00000
  Rh2 Rh 0.88827 0.88827 0.88827 1.00000
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