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Rb5Au

Alexandria ALEX

Alex-ID: agm071399488 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb5Au
Alex-ID
agm071399488
Elements
2
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,898.65
ų
Cell a
12.3827
Å
Cell b
12.3827
Å
Cell c
12.3827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au
Rb
20.00 · 83.3%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-33.7150
eV
Raw total energy
-33.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1731_spg212

Decomposition

Rb5Au3 Rb

Computed at

2024-09-10 10:26:24.110378

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: agm071399488).

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 agm071399488
data_agm071399488
_cell_length_a     12.38268
_cell_length_b     12.38268
_cell_length_c     12.38268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1898.64604
_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 0.12500 0.31789 0.93211 1.00000
  Rb2 Rb 0.37500 0.68211 0.43211 1.00000
  Rb3 Rb 0.87500 0.81789 0.56789 1.00000
  Rb4 Rb 0.62500 0.18211 0.06789 1.00000
  Rb5 Rb 0.93211 0.12500 0.31789 1.00000
  Rb6 Rb 0.43211 0.37500 0.68211 1.00000
  Rb7 Rb 0.56789 0.87500 0.81789 1.00000
  Rb8 Rb 0.06789 0.62500 0.18211 1.00000
  Rb9 Rb 0.31789 0.93211 0.12500 1.00000
  Rb10 Rb 0.68211 0.43211 0.37500 1.00000
  Rb11 Rb 0.81789 0.56789 0.87500 1.00000
  Rb12 Rb 0.18211 0.06789 0.62500 1.00000
  Rb13 Rb 0.96293 0.96293 0.96293 1.00000
  Rb14 Rb 0.53707 0.03707 0.46293 1.00000
  Rb15 Rb 0.03707 0.46293 0.53707 1.00000
  Rb16 Rb 0.46293 0.53707 0.03707 1.00000
  Rb17 Rb 0.21293 0.71293 0.78707 1.00000
  Rb18 Rb 0.28707 0.28707 0.28707 1.00000
  Rb19 Rb 0.71293 0.78707 0.21293 1.00000
  Rb20 Rb 0.78707 0.21293 0.71293 1.00000
  Au1 Au 0.12500 0.12500 0.12500 1.00000
  Au2 Au 0.37500 0.87500 0.62500 1.00000
  Au3 Au 0.87500 0.62500 0.37500 1.00000
  Au4 Au 0.62500 0.37500 0.87500 1.00000
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