Navigation

HEAS Data Platform · Materials Science Database

Rb8Au2O

Alexandria ALEX

Alex-ID: agm003526652 · Space group: C2/m (#12)

Basic Information

Formula
Rb8Au2O
Alex-ID
agm003526652
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
608.36
ų
Cell a
4.5373
Å
Cell b
10.1610
Å
Cell c
13.3922
Å
α angle
88.73
°
β angle
99.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Au2O
Rb
8.00 · 72.7%
Au
2.00 · 18.2%
O
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-24.0269
eV
Raw total energy
-23.3246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
5.6401
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_426_spg12

Decomposition

Rb9O2 Rb5Au3 Rb

Computed at

2022-03-17 02:42:30.141251

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: agm003526652).

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 agm003526652
data_agm003526652
_cell_length_a     4.53734
_cell_length_b     10.16101
_cell_length_c     13.39223
_cell_angle_alpha  88.72930
_cell_angle_beta   99.75305
_cell_angle_gamma  90.00000
_cell_volume       608.35728
_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 0.38811 0.49432 0.77622 1.00000
  Rb2 Rb 0.60302 0.00732 0.20604 1.00000
  Rb3 Rb 0.74689 0.75981 0.49379 1.00000
  Rb4 Rb 0.99367 0.17859 0.98734 1.00000
  Rb5 Rb 0.25311 0.24019 0.50621 1.00000
  Rb6 Rb 0.39698 0.99268 0.79396 1.00000
  Rb7 Rb 0.61189 0.50568 0.22378 1.00000
  Rb8 Rb 0.00633 0.82141 0.01266 1.00000
  Au1 Au 0.85714 0.24302 0.71429 1.00000
  Au2 Au 0.14286 0.75698 0.28571 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
Get direct link