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Al(ReRh)2

Alexandria ALEX

Alex-ID: agm002956413 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al(ReRh)2
Alex-ID
agm002956413
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
158.56
ų
Cell a
7.6035
Å
Cell b
7.6035
Å
Cell c
2.7426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(ReRh)2
Re
4.00 · 40.0%
Rh
4.00 · 40.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7300
eV/atom
Formation energy
0.1962
eV/atom
Corrected total energy
-84.7270
eV
Raw total energy
-84.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Re3Rh ReRh AlRh

Computed at

2016-12-02 14:10:58

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: agm002956413).

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 agm002956413
data_agm002956413
_cell_length_a     7.60349
_cell_length_b     7.60349
_cell_length_c     2.74259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.55726
_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
  Re1 Re 0.37777 0.87777 0.00000 1.00000
  Re2 Re 0.87777 0.62223 0.00000 1.00000
  Re3 Re 0.62223 0.12223 0.00000 1.00000
  Re4 Re 0.12223 0.37777 0.00000 1.00000
  Rh1 Rh 0.16932 0.66932 0.50000 1.00000
  Rh2 Rh 0.66932 0.83068 0.50000 1.00000
  Rh3 Rh 0.83068 0.33068 0.50000 1.00000
  Rh4 Rh 0.33068 0.16932 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
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