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Al3Rh5

Alexandria ALEX

Alex-ID: agm005496908 · Space group: C2/m (#12)

Basic Information

Formula
Al3Rh5
Alex-ID
agm005496908
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.07
ų
Cell a
6.1131
Å
Cell b
6.1131
Å
Cell c
8.8947
Å
α angle
50.99
°
β angle
50.99
°
γ angle
26.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Rh5
Al
3.00 · 37.5%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-52.5211
eV
Raw total energy
-52.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.3796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_11_spg8

Decomposition

AlRh7 AlRh

Computed at

2023-03-18 07:57:11.632045

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: agm005496908).

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 agm005496908
data_agm005496908
_cell_length_a     6.11307
_cell_length_b     6.11307
_cell_length_c     8.89467
_cell_angle_alpha  50.98853
_cell_angle_beta   50.98853
_cell_angle_gamma  26.48611
_cell_volume       113.07261
_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 0.38149 0.38149 0.85591 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.61851 0.61851 0.14409 1.00000
  Rh1 Rh 0.26107 0.26107 0.21977 1.00000
  Rh2 Rh 0.88302 0.88302 0.36042 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.11698 0.11698 0.63958 1.00000
  Rh5 Rh 0.73893 0.73893 0.78023 1.00000
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