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AlRh

Alexandria ALEX

Alex-ID: agm004469484 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
AlRh
Alex-ID
agm004469484
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
456.04
ų
Cell a
2.8897
Å
Cell b
14.2164
Å
Cell c
11.1011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRh
Al
16.00 · 50.0%
Rh
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
-0.8205
eV/atom
Corrected total energy
-203.8094
eV
Raw total energy
-203.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2252_spg70

Decomposition

AlRh

Computed at

2022-05-29 11:33:43.207948

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: agm004469484).

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 agm004469484
data_agm004469484
_cell_length_a     2.88965
_cell_length_b     14.21644
_cell_length_c     11.10105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.03766
_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 0.00000 0.63346 1.00000
  Al2 Al 0.00000 0.00000 0.36654 1.00000
  Al3 Al 0.25000 0.75000 0.61654 1.00000
  Al4 Al 0.25000 0.75000 0.88346 1.00000
  Al5 Al 0.00000 0.50000 0.13346 1.00000
  Al6 Al 0.00000 0.50000 0.86654 1.00000
  Al7 Al 0.25000 0.25000 0.11654 1.00000
  Al8 Al 0.25000 0.25000 0.38346 1.00000
  Al9 Al 0.50000 0.00000 0.13346 1.00000
  Al10 Al 0.50000 0.00000 0.86654 1.00000
  Al11 Al 0.75000 0.75000 0.11654 1.00000
  Al12 Al 0.75000 0.75000 0.38346 1.00000
  Al13 Al 0.50000 0.50000 0.63346 1.00000
  Al14 Al 0.50000 0.50000 0.36654 1.00000
  Al15 Al 0.75000 0.25000 0.61654 1.00000
  Al16 Al 0.75000 0.25000 0.88346 1.00000
  Rh1 Rh 0.00000 0.10776 0.00000 1.00000
  Rh2 Rh 0.00000 0.89224 0.00000 1.00000
  Rh3 Rh 0.25000 0.64224 0.25000 1.00000
  Rh4 Rh 0.25000 0.85776 0.25000 1.00000
  Rh5 Rh 0.00000 0.60776 0.50000 1.00000
  Rh6 Rh 0.00000 0.39224 0.50000 1.00000
  Rh7 Rh 0.25000 0.14224 0.75000 1.00000
  Rh8 Rh 0.25000 0.35776 0.75000 1.00000
  Rh9 Rh 0.50000 0.10776 0.50000 1.00000
  Rh10 Rh 0.50000 0.89224 0.50000 1.00000
  Rh11 Rh 0.75000 0.64224 0.75000 1.00000
  Rh12 Rh 0.75000 0.85776 0.75000 1.00000
  Rh13 Rh 0.50000 0.60776 0.00000 1.00000
  Rh14 Rh 0.50000 0.39224 0.00000 1.00000
  Rh15 Rh 0.75000 0.14224 0.25000 1.00000
  Rh16 Rh 0.75000 0.35776 0.25000 1.00000
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