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Rb6AuO2

Alexandria ALEX

Alex-ID: agm005662365 · Space group: Fd-3m (#227)

Basic Information

Formula
Rb6AuO2
Alex-ID
agm005662365
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
722.05
ų
Cell a
10.0699
Å
Cell b
10.0699
Å
Cell c
10.0699
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6AuO2
Rb
12.00 · 66.7%
Au
2.00 · 11.1%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.7721
eV/atom
Corrected total energy
-51.8961
eV
Raw total energy
-49.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Rb3AuO Rb3O

Computed at

2023-07-09 00:17:03.873432

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: agm005662365).

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 agm005662365
data_agm005662365
_cell_length_a     10.06994
_cell_length_b     10.06994
_cell_length_c     10.06994
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       722.04657
_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 0.20705 0.20705 0.79295 1.00000
  Rb2 Rb 0.79295 0.79295 0.20705 1.00000
  Rb3 Rb 0.20705 0.79295 0.20705 1.00000
  Rb4 Rb 0.20705 0.79295 0.79295 1.00000
  Rb5 Rb 0.45705 0.45705 0.04295 1.00000
  Rb6 Rb 0.45705 0.04295 0.04295 1.00000
  Rb7 Rb 0.79295 0.20705 0.79295 1.00000
  Rb8 Rb 0.04295 0.04295 0.45705 1.00000
  Rb9 Rb 0.45705 0.04295 0.45705 1.00000
  Rb10 Rb 0.04295 0.45705 0.45705 1.00000
  Rb11 Rb 0.79295 0.20705 0.20705 1.00000
  Rb12 Rb 0.04295 0.45705 0.04295 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.75000 0.75000 0.75000 1.00000
  O1 O 0.12500 0.12500 0.12500 1.00000
  O2 O 0.12500 0.62500 0.12500 1.00000
  O3 O 0.12500 0.12500 0.62500 1.00000
  O4 O 0.62500 0.12500 0.12500 1.00000
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