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Rb7(AuO)2

Alexandria ALEX

Alex-ID: agm005569853 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb7(AuO)2
Alex-ID
agm005569853
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.06
ų
Cell a
5.6643
Å
Cell b
9.3005
Å
Cell c
9.7788
Å
α angle
61.61
°
β angle
82.14
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7(AuO)2
Rb
7.00 · 63.6%
Au
2.00 · 18.2%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.7209
eV/atom
Corrected total energy
-31.1745
eV
Raw total energy
-29.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_298_spg12

Decomposition

Rb3AuO Rb12Au5O3 Rb3O

Computed at

2023-06-04 20:58:58.016483

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: agm005569853).

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 agm005569853
data_agm005569853
_cell_length_a     5.66430
_cell_length_b     9.30051
_cell_length_c     9.77878
_cell_angle_alpha  61.60515
_cell_angle_beta   82.14458
_cell_angle_gamma  73.29737
_cell_volume       434.05747
_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 0.81463 0.12909 0.30677 1.00000
  Rb2 Rb 0.18537 0.56414 0.30677 1.00000
  Rb3 Rb 0.18537 0.87091 0.69323 1.00000
  Rb4 Rb 0.81463 0.43586 0.69323 1.00000
  Rb5 Rb 0.69630 0.63911 1.00000 1.00000
  Rb6 Rb 0.00000 0.00000 0.00000 1.00000
  Rb7 Rb 0.30370 0.36089 0.00000 1.00000
  Au1 Au 0.50000 0.17268 0.65465 1.00000
  Au2 Au 0.50000 0.82732 0.34535 1.00000
  O1 O 0.82444 0.31755 0.00000 1.00000
  O2 O 0.17556 0.68245 1.00000 1.00000
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