Navigation

HEAS Data Platform · Materials Science Database

Al2RhO

Alexandria ALEX

Alex-ID: agm002873262 · Space group: I-42d (#122)

Basic Information

Formula
Al2RhO
Alex-ID
agm002873262
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
105.24
ų
Cell a
5.7153
Å
Cell b
5.7153
Å
Cell c
5.1685
Å
α angle
56.43
°
β angle
56.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2RhO
Rh
2.00 · 25.0%
Al
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5644
eV/atom
Formation energy
-1.4320
eV/atom
Corrected total energy
-51.0577
eV
Raw total energy
-49.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Al5Rh2 Al2O3 AlRh

Computed at

2016-01-13 21:13:15

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: agm002873262).

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 agm002873262
data_agm002873262
_cell_length_a     5.71525
_cell_length_b     5.71525
_cell_length_c     5.16851
_cell_angle_alpha  56.43436
_cell_angle_beta   56.43436
_cell_angle_gamma  90.00000
_cell_volume       105.24437
_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 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.54908 0.12500 0.25000 1.00000
  Al2 Al 0.20092 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.45092 0.75000 1.00000
  Al4 Al 0.87500 0.79908 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
Get direct link