Navigation

HEAS Data Platform · Materials Science Database

Rb6Au3O

Alexandria ALEX

Alex-ID: agm003573751 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb6Au3O
Alex-ID
agm003573751
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
953.75
ų
Cell a
8.3560
Å
Cell b
10.8167
Å
Cell c
10.8167
Å
α angle
102.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Au3O
Rb
12.00 · 60.0%
Au
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.4904
eV/atom
Corrected total energy
-50.9997
eV
Raw total energy
-49.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

Rb12Au5O3 Rb5Au3 RbAu

Computed at

2022-03-31 23:13:07.964819

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: agm003573751).

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 agm003573751
data_agm003573751
_cell_length_a     8.35601
_cell_length_b     10.81669
_cell_length_c     10.81669
_cell_angle_alpha  102.69677
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       953.75261
_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 0.19613 0.68566 0.64366 1.00000
  Rb2 Rb 0.69613 0.64366 0.68566 1.00000
  Rb3 Rb 0.16965 0.40499 0.88644 1.00000
  Rb4 Rb 0.66965 0.88644 0.40499 1.00000
  Rb5 Rb 0.14084 0.05065 0.94935 1.00000
  Rb6 Rb 0.71883 0.21112 0.78888 1.00000
  Rb7 Rb 0.21883 0.78888 0.21112 1.00000
  Rb8 Rb 0.64084 0.94935 0.05065 1.00000
  Rb9 Rb 0.16965 0.11356 0.59501 1.00000
  Rb10 Rb 0.66965 0.59501 0.11356 1.00000
  Rb11 Rb 0.19613 0.35634 0.31434 1.00000
  Rb12 Rb 0.69613 0.31434 0.35634 1.00000
  Au1 Au 0.47653 0.92424 0.71850 1.00000
  Au2 Au 0.97653 0.71850 0.92424 1.00000
  Au3 Au 0.41610 0.39704 0.60296 1.00000
  Au4 Au 0.91610 0.60296 0.39704 1.00000
  Au5 Au 0.97653 0.07576 0.28150 1.00000
  Au6 Au 0.47653 0.28150 0.07576 1.00000
  O1 O 0.02499 0.19263 0.80737 1.00000
  O2 O 0.52499 0.80737 0.19263 1.00000
Get direct link