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Al3Rh2

Alexandria ALEX

Alex-ID: agm005507301 · Space group: P-1 (#2)

Basic Information

Formula
Al3Rh2
Alex-ID
agm005507301
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.60
ų
Cell a
4.8890
Å
Cell b
5.7248
Å
Cell c
5.7997
Å
α angle
103.21
°
β angle
107.69
°
γ angle
96.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Rh2
Al
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.7570
eV/atom
Corrected total energy
-59.4488
eV
Raw total energy
-59.4488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0661
eV
DOS at Fermi level
3.7103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_78_spg2

Decomposition

Al5Rh2 AlRh

Computed at

2023-03-19 16:32:56.989650

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: agm005507301).

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 agm005507301
data_agm005507301
_cell_length_a     4.88896
_cell_length_b     5.72477
_cell_length_c     5.79970
_cell_angle_alpha  103.21239
_cell_angle_beta   107.69475
_cell_angle_gamma  96.50615
_cell_volume       147.59730
_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 0.72275 0.85828 0.63928 1.00000
  Al2 Al 0.88386 0.35986 0.61371 1.00000
  Al3 Al 0.11614 0.64014 0.38629 1.00000
  Al4 Al 0.27725 0.14172 0.36072 1.00000
  Al5 Al 0.67643 0.88096 0.13989 1.00000
  Al6 Al 0.32357 0.11904 0.86011 1.00000
  Rh1 Rh 0.54545 0.49761 0.25869 1.00000
  Rh2 Rh 0.89326 0.23224 0.00618 1.00000
  Rh3 Rh 0.10674 0.76776 0.99382 1.00000
  Rh4 Rh 0.45455 0.50239 0.74131 1.00000
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