Al4RuRh3

Alexandria ALEX

Alex-ID: agm032141660 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

Al4RuRh3

Alex-ID

agm032141660

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

107.82

Å³

Cell a

7.3427

Cell b

7.3427

Cell c

7.3427

α angle

33.57

β angle

33.57

γ angle

33.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al4RuRh3

4.00 · 50.0%

1.00 · 12.5%

3.00 · 37.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0368

eV/atom

Corrected total energy

-54.6067

Raw total energy

-54.6067

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.4182

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Al4RuRh3

Computed at

2024-09-13 11:19:34.309250

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: agm032141660).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm032141660
data_agm032141660
_cell_length_a     7.34269
_cell_length_b     7.34269
_cell_length_c     7.34269
_cell_angle_alpha  33.56973
_cell_angle_beta   33.56973
_cell_angle_gamma  33.56973
_cell_volume       107.81802
_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 0.37605 0.37605 0.37605 1.00000
  Al2 Al 0.87398 0.87398 0.87398 1.00000
  Al3 Al 0.12602 0.12602 0.12602 1.00000
  Al4 Al 0.62395 0.62395 0.62395 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.74874 0.74874 0.74874 1.00000
  Rh3 Rh 0.25126 0.25126 0.25126 1.00000

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