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Rb10Au4O

Alexandria ALEX

Alex-ID: agm005994476 · Space group: R-3m (#166)

Basic Information

Formula
Rb10Au4O
Alex-ID
agm005994476
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
682.38
ų
Cell a
5.7462
Å
Cell b
5.7462
Å
Cell c
24.0930
Å
α angle
83.15
°
β angle
83.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb10Au4O
Rb
10.00 · 66.7%
Au
4.00 · 26.7%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.3372
eV/atom
Corrected total energy
-32.8012
eV
Raw total energy
-32.0989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.0736
Total magnetisation
2.5670
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Rb9O2 Rb5Au3 Rb3O

Computed at

2023-08-08 12:11:01.167249

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: agm005994476).

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 agm005994476
data_agm005994476
_cell_length_a     5.74618
_cell_length_b     5.74618
_cell_length_c     24.09300
_cell_angle_alpha  83.15118
_cell_angle_beta   83.15117
_cell_angle_gamma  60.00000
_cell_volume       682.37593
_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 0.96191 0.96191 0.11428 1.00000
  Rb2 Rb 0.14946 0.14946 0.55163 1.00000
  Rb3 Rb 0.55424 0.55424 0.33729 1.00000
  Rb4 Rb 0.34246 0.34246 0.97262 1.00000
  Rb5 Rb 0.74392 0.74392 0.76824 1.00000
  Rb6 Rb 0.65754 0.65754 0.02738 1.00000
  Rb7 Rb 0.85054 0.85054 0.44837 1.00000
  Rb8 Rb 0.25608 0.25608 0.23176 1.00000
  Rb9 Rb 0.03809 0.03809 0.88572 1.00000
  Rb10 Rb 0.44576 0.44576 0.66271 1.00000
  Au1 Au 0.39196 0.39196 0.82413 1.00000
  Au2 Au 0.79737 0.79737 0.60789 1.00000
  Au3 Au 0.20263 0.20263 0.39211 1.00000
  Au4 Au 0.60804 0.60804 0.17587 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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