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Rb2Ga4Au5

Alexandria ALEX

Alex-ID: agm005653045 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Ga4Au5
Alex-ID
agm005653045
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
274.65
ų
Cell a
6.5724
Å
Cell b
6.6259
Å
Cell c
7.9718
Å
α angle
78.20
°
β angle
65.66
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga4Au5
Rb
2.00 · 18.2%
Ga
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-33.6032
eV
Raw total energy
-33.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_382_spg69

Decomposition

RbGa2Au3 RbGaAu Rb(GaAu)4

Computed at

2023-06-21 14:06:35.998570

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: agm005653045).

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 agm005653045
data_agm005653045
_cell_length_a     6.57239
_cell_length_b     6.62592
_cell_length_c     7.97182
_cell_angle_alpha  78.20282
_cell_angle_beta   65.65524
_cell_angle_gamma  60.26690
_cell_volume       274.64841
_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 0.86369 0.00000 0.27263 1.00000
  Rb2 Rb 0.13631 1.00000 0.72737 1.00000
  Ga1 Ga 0.46367 0.32645 0.74621 1.00000
  Ga2 Ga 0.53633 0.67355 0.25379 1.00000
  Ga3 Ga 0.20988 0.32645 0.25379 1.00000
  Ga4 Ga 0.79012 0.67355 0.74621 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.25000 0.50000 0.50000 1.00000
  Au5 Au 0.75000 0.50000 0.50000 1.00000
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