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Rb8Au3O

Alexandria ALEX

Alex-ID: agm005995685 · Space group: C222 (#21)

Basic Information

Formula
Rb8Au3O
Alex-ID
agm005995685
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
654.89
ų
Cell a
8.4045
Å
Cell b
8.4045
Å
Cell c
9.7948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Au3O
Rb
8.00 · 66.7%
Au
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-27.7207
eV
Raw total energy
-27.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
6.5086
Total magnetisation
0.5081
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

Rb5Au3 Rb3O

Computed at

2023-09-12 07:06:21

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: agm005995685).

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 agm005995685
data_agm005995685
_cell_length_a     8.40453
_cell_length_b     8.40453
_cell_length_c     9.79476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.81574
_cell_volume       654.89158
_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 0.70472 0.29528 0.50000 1.00000
  Rb2 Rb 0.76092 0.23908 0.00000 1.00000
  Rb3 Rb 0.70300 0.70557 0.70538 1.00000
  Rb4 Rb 0.70557 0.70300 0.29462 1.00000
  Rb5 Rb 0.29443 0.29700 0.29462 1.00000
  Rb6 Rb 0.29700 0.29443 0.70538 1.00000
  Rb7 Rb 0.23908 0.76092 0.00000 1.00000
  Rb8 Rb 0.29528 0.70472 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.25199 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.74801 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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