Navigation

HEAS Data Platform · Materials Science Database

AlRh

Alexandria ALEX

Alex-ID: agm005491553 · Space group: Cmmm (#65)

Basic Information

Formula
AlRh
Alex-ID
agm005491553
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.25
ų
Cell a
6.2238
Å
Cell b
6.2238
Å
Cell c
3.8699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRh
Al
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5198
eV/atom
Formation energy
-0.5689
eV/atom
Corrected total energy
-48.9390
eV
Raw total energy
-48.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.5078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_168_spg65

Decomposition

AlRh

Computed at

2023-03-18 08:12:06.386217

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: agm005491553).

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 agm005491553
data_agm005491553
_cell_length_a     6.22378
_cell_length_b     6.22378
_cell_length_c     3.86987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.54035
_cell_volume       117.24790
_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 0.74161 0.74161 0.00000 1.00000
  Al2 Al 0.84527 0.15473 0.50000 1.00000
  Al3 Al 0.15473 0.84527 0.50000 1.00000
  Al4 Al 0.25839 0.25839 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.38198 0.61802 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.61802 0.38198 0.50000 1.00000
Get direct link