Navigation

HEAS Data Platform · Materials Science Database

Rb3Al3Au2

Alexandria ALEX

Alex-ID: agm009580809 · Space group: Cmcm (#63)

Basic Information

Formula
Rb3Al3Au2
Alex-ID
agm009580809
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
524.15
ų
Cell a
7.3955
Å
Cell b
7.3955
Å
Cell c
16.7539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Al3Au2
Rb
6.00 · 37.5%
Al
6.00 · 37.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-42.9718
eV
Raw total energy
-42.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
8.7381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Rb(AlAu)4 Al2Au Rb

Computed at

2024-03-22 05:15:18.918016

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: agm009580809).

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 agm009580809
data_agm009580809
_cell_length_a     7.39552
_cell_length_b     7.39552
_cell_length_c     16.75390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.10980
_cell_volume       524.14704
_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
  Rb1 Rb 0.54798 0.45202 0.89614 1.00000
  Rb2 Rb 0.45202 0.54798 0.39614 1.00000
  Rb3 Rb 0.54798 0.45202 0.60386 1.00000
  Rb4 Rb 0.45202 0.54798 0.10386 1.00000
  Rb5 Rb 0.88695 0.11305 0.75000 1.00000
  Rb6 Rb 0.11305 0.88695 0.25000 1.00000
  Al1 Al 0.79996 0.20004 0.96098 1.00000
  Al2 Al 0.20004 0.79996 0.46098 1.00000
  Al3 Al 0.79996 0.20004 0.53902 1.00000
  Al4 Al 0.20004 0.79996 0.03902 1.00000
  Al5 Al 0.18462 0.81538 0.75000 1.00000
  Al6 Al 0.81538 0.18462 0.25000 1.00000
  Au1 Au 0.73816 0.26184 0.38870 1.00000
  Au2 Au 0.26184 0.73816 0.88870 1.00000
  Au3 Au 0.73816 0.26184 0.11130 1.00000
  Au4 Au 0.26184 0.73816 0.61130 1.00000
Get direct link