Navigation

HEAS Data Platform · Materials Science Database

Rb5Au2

Alexandria ALEX

Alex-ID: agm003288451 · Space group: C2/c (#15)

Basic Information

Formula
Rb5Au2
Alex-ID
agm003288451
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
731.74
ų
Cell a
8.1215
Å
Cell b
9.3974
Å
Cell c
10.4925
Å
α angle
97.10
°
β angle
112.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au2
Rb
10.00 · 71.4%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-25.1941
eV
Raw total energy
-25.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_167_spg15

Decomposition

Rb5Au3 Rb

Computed at

2022-01-15 21:21:23.100113

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: agm003288451).

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 agm003288451
data_agm003288451
_cell_length_a     8.12148
_cell_length_b     9.39739
_cell_length_c     10.49255
_cell_angle_alpha  97.09689
_cell_angle_beta   112.76869
_cell_angle_gamma  90.00000
_cell_volume       731.73795
_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 0.20398 0.42063 0.17419 1.00000
  Rb2 Rb 0.02979 0.07937 0.82581 1.00000
  Rb3 Rb 0.20242 0.67572 0.56282 1.00000
  Rb4 Rb 0.63960 0.82428 0.43718 1.00000
  Rb5 Rb 0.79758 0.32428 0.43718 1.00000
  Rb6 Rb 0.36040 0.17572 0.56282 1.00000
  Rb7 Rb 0.97021 0.92063 0.17419 1.00000
  Rb8 Rb 0.79602 0.57937 0.82581 1.00000
  Rb9 Rb 0.57611 0.25000 1.00000 1.00000
  Rb10 Rb 0.42389 0.75000 0.00000 1.00000
  Au1 Au 0.19013 0.42155 0.79591 1.00000
  Au2 Au 0.39421 0.07845 0.20409 1.00000
  Au3 Au 0.80987 0.57845 0.20409 1.00000
  Au4 Au 0.60579 0.92155 0.79591 1.00000
Get direct link