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Al3Rh

Alexandria ALEX

Alex-ID: agm005491417 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Rh
Alex-ID
agm005491417
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.41
ų
Cell a
8.2899
Å
Cell b
8.2899
Å
Cell c
8.2899
Å
α angle
153.10
°
β angle
153.10
°
γ angle
38.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Rh
Al
6.00 · 75.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.5138
eV/atom
Corrected total energy
-41.2863
eV
Raw total energy
-41.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Al9Rh2 Al5Rh2

Computed at

2023-03-18 07:53:36.763431

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: agm005491417).

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 agm005491417
data_agm005491417
_cell_length_a     8.28988
_cell_length_b     8.28988
_cell_length_c     8.28988
_cell_angle_alpha  153.10131
_cell_angle_beta   153.10131
_cell_angle_gamma  38.40716
_cell_volume       116.41403
_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 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.87764 0.87764 0.00000 1.00000
  Al6 Al 0.12236 0.12236 0.00000 1.00000
  Rh1 Rh 0.62846 0.62846 0.00000 1.00000
  Rh2 Rh 0.37154 0.37154 0.00000 1.00000
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