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Rb3Ga5Au2

Alexandria ALEX

Alex-ID: agm003344481 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb3Ga5Au2
Alex-ID
agm003344481
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
541.26
ų
Cell a
6.7784
Å
Cell b
9.6580
Å
Cell c
9.6580
Å
α angle
71.76
°
β angle
69.46
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ga5Au2
Rb
6.00 · 30.0%
Ga
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-52.3703
eV
Raw total energy
-52.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
6.2266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

RbGaAu RbGa3

Computed at

2022-01-30 14:57:48.256010

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: agm003344481).

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 agm003344481
data_agm003344481
_cell_length_a     6.77836
_cell_length_b     9.65800
_cell_length_c     9.65800
_cell_angle_alpha  71.76050
_cell_angle_beta   69.45646
_cell_angle_gamma  69.45644
_cell_volume       541.25535
_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 0.25000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.00000 0.00000 1.00000
  Rb3 Rb 0.38063 0.37303 0.86571 1.00000
  Rb4 Rb 0.61937 0.62697 0.13429 1.00000
  Rb5 Rb 0.88063 0.86571 0.37303 1.00000
  Rb6 Rb 0.11937 0.13429 0.62697 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.75000 0.50000 0.50000 1.00000
  Ga3 Ga 0.51185 0.73815 0.73815 1.00000
  Ga4 Ga 0.98815 0.26185 0.26185 1.00000
  Ga5 Ga 0.48815 0.26185 0.26185 1.00000
  Ga6 Ga 0.01185 0.73815 0.73815 1.00000
  Ga7 Ga 0.11868 0.50558 0.25705 1.00000
  Ga8 Ga 0.88132 0.49442 0.74295 1.00000
  Ga9 Ga 0.61868 0.25705 0.50558 1.00000
  Ga10 Ga 0.38132 0.74295 0.49442 1.00000
  Au1 Au 0.16504 0.68521 0.98471 1.00000
  Au2 Au 0.83496 0.31479 0.01529 1.00000
  Au3 Au 0.66504 0.98471 0.68521 1.00000
  Au4 Au 0.33496 0.01529 0.31479 1.00000
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