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Rb3Ag7Au2

Alexandria ALEX

Alex-ID: agm024857795 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Ag7Au2
Alex-ID
agm024857795
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.06
ų
Cell a
10.4122
Å
Cell b
10.4122
Å
Cell c
10.4122
Å
α angle
33.06
°
β angle
33.06
°
γ angle
33.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ag7Au2
Rb
3.00 · 25.0%
Ag
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-29.3438
eV
Raw total energy
-29.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1102
eV
DOS at Fermi level
3.8012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Rb5Au3 Ag RbAu

Computed at

2025-05-17 09:41:03

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: agm024857795).

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 agm024857795
data_agm024857795
_cell_length_a     10.41224
_cell_length_b     10.41224
_cell_length_c     10.41224
_cell_angle_alpha  33.06498
_cell_angle_beta   33.06498
_cell_angle_gamma  33.06498
_cell_volume       299.06044
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.14221 0.14221 0.14221 1.00000
  Rb3 Rb 0.85779 0.85779 0.85779 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.08237 0.57723 0.57723 1.00000
  Ag3 Ag 0.57723 0.57723 0.08237 1.00000
  Ag4 Ag 0.57723 0.08237 0.57723 1.00000
  Ag5 Ag 0.91763 0.42277 0.42277 1.00000
  Ag6 Ag 0.42277 0.91763 0.42277 1.00000
  Ag7 Ag 0.42277 0.42277 0.91763 1.00000
  Au1 Au 0.33224 0.33224 0.33224 1.00000
  Au2 Au 0.66776 0.66776 0.66776 1.00000
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