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Rb9Au3O2

Alexandria ALEX

Alex-ID: agm005608995 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb9Au3O2
Alex-ID
agm005608995
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
554.19
ų
Cell a
8.0485
Å
Cell b
8.0485
Å
Cell c
9.8787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9Au3O2
Rb
9.00 · 64.3%
Au
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.6325
eV/atom
Corrected total energy
-37.3114
eV
Raw total energy
-35.9068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.1952
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Rb12Au5O3 Rb5Au3 Rb3O

Computed at

2023-06-14 08:57:19.545870

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: agm005608995).

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 agm005608995
data_agm005608995
_cell_length_a     8.04851
_cell_length_b     8.04851
_cell_length_c     9.87868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       554.19259
_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 0.17667 0.82333 0.68094 1.00000
  Rb2 Rb 0.17667 0.35335 0.68094 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.82333 0.64665 0.31906 1.00000
  Rb5 Rb 0.35335 0.17667 0.31906 1.00000
  Rb6 Rb 0.64665 0.82333 0.68094 1.00000
  Rb7 Rb 0.82333 0.17667 0.31906 1.00000
  Rb8 Rb 0.00000 0.50000 0.00000 1.00000
  Rb9 Rb 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.65550 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.33333 0.66667 0.34450 1.00000
  O1 O 0.66667 0.33333 0.16728 1.00000
  O2 O 0.33333 0.66667 0.83272 1.00000
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