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Rb2Au

Alexandria ALEX

Alex-ID: agm010153871 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Au
Alex-ID
agm010153871
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.87
ų
Cell a
8.3834
Å
Cell b
8.3834
Å
Cell c
10.1986
Å
α angle
53.08
°
β angle
53.08
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Au
Rb
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-11.7063
eV
Raw total energy
-11.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
3.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1501_spg1

Decomposition

Rb5Au3 Rb

Computed at

2024-05-15 12:15:38.639401

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: agm010153871).

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 agm010153871
data_agm010153871
_cell_length_a     8.38345
_cell_length_b     8.38345
_cell_length_c     10.19857
_cell_angle_alpha  53.08424
_cell_angle_beta   53.08424
_cell_angle_gamma  33.99718
_cell_volume       311.87250
_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 0.07118 0.07118 0.12023 1.00000
  Rb2 Rb 0.31237 0.31237 0.59175 1.00000
  Rb3 Rb 0.68763 0.68763 0.40825 1.00000
  Rb4 Rb 0.92882 0.92882 0.87977 1.00000
  Au1 Au 0.60544 0.60544 0.83419 1.00000
  Au2 Au 0.39456 0.39456 0.16581 1.00000
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