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Al5Rh6

Alexandria ALEX

Alex-ID: agm005508591 · Space group: P-1 (#2)

Basic Information

Formula
Al5Rh6
Alex-ID
agm005508591
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.82
ų
Cell a
4.7642
Å
Cell b
6.1675
Å
Cell c
5.8842
Å
α angle
70.91
°
β angle
75.38
°
γ angle
94.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Rh6
Al
5.00 · 45.5%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
-0.6976
eV/atom
Corrected total energy
-70.5102
eV
Raw total energy
-70.5102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_3_spg1

Decomposition

AlRh7 AlRh

Computed at

2023-03-15 10:32:24.925757

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: agm005508591).

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 agm005508591
data_agm005508591
_cell_length_a     4.76418
_cell_length_b     6.16746
_cell_length_c     5.88421
_cell_angle_alpha  70.91412
_cell_angle_beta   75.37779
_cell_angle_gamma  94.13266
_cell_volume       155.82284
_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 0.00403 0.98249 0.99746 1.00000
  Al2 Al 0.44270 0.05407 0.19249 1.00000
  Al3 Al 0.36364 0.27273 0.54545 1.00000
  Al4 Al 0.28457 0.49138 0.89842 1.00000
  Al5 Al 0.72324 0.56296 0.09345 1.00000
  Rh1 Rh 0.88948 0.18266 0.31141 1.00000
  Rh2 Rh 0.83779 0.36279 0.77950 1.00000
  Rh3 Rh 0.17869 0.61091 0.27772 1.00000
  Rh4 Rh 0.64165 0.71226 0.46052 1.00000
  Rh5 Rh 0.08563 0.83319 0.63039 1.00000
  Rh6 Rh 0.54859 0.93455 0.81318 1.00000
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