Navigation

HEAS Data Platform · Materials Science Database

Rb6AgAu2

Alexandria ALEX

Alex-ID: agm097204917 · Space group: Cm (#8)

Basic Information

Formula
Rb6AgAu2
Alex-ID
agm097204917
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
474.81
ų
Cell a
4.9610
Å
Cell b
9.1103
Å
Cell c
11.0190
Å
α angle
78.23
°
β angle
77.17
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6AgAu2
Rb
6.00 · 66.7%
Ag
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-16.0813
eV
Raw total energy
-16.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2172_spg8

Decomposition

Rb5Au3 Rb Ag

Computed at

2025-04-07 07:18:22

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: agm097204917).

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 agm097204917
data_agm097204917
_cell_length_a     4.96105
_cell_length_b     9.11035
_cell_length_c     11.01898
_cell_angle_alpha  78.23193
_cell_angle_beta   77.17413
_cell_angle_gamma  90.09827
_cell_volume       474.81399
_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 0.59105 0.56680 0.01231 1.00000
  Rb2 Rb 0.36911 0.29536 0.45888 1.00000
  Rb3 Rb 0.16461 0.23880 0.85799 1.00000
  Rb4 Rb 0.93361 0.67319 0.33240 1.00000
  Rb5 Rb 0.28374 0.81833 0.63007 1.00000
  Rb6 Rb 0.50855 0.05701 0.17701 1.00000
  Ag1 Ag 0.75687 0.48872 0.67368 1.00000
  Au1 Au 0.99634 0.32123 0.20298 1.00000
  Au2 Au 0.89612 0.04056 0.40469 1.00000
Get direct link