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Rb6Tl3Au

Alexandria ALEX

Alex-ID: agm005997525 · Space group: R-3 (#148)

Basic Information

Formula
Rb6Tl3Au
Alex-ID
agm005997525
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
467.66
ų
Cell a
7.7790
Å
Cell b
7.7790
Å
Cell c
7.7790
Å
α angle
93.70
°
β angle
93.70
°
γ angle
93.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Tl3Au
Rb
6.00 · 60.0%
Tl
3.00 · 30.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-16.7877
eV
Raw total energy
-16.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3707
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Rb5Au3 Rb8Tl11 Rb

Computed at

2023-09-20 14:30:27

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: agm005997525).

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 agm005997525
data_agm005997525
_cell_length_a     7.77900
_cell_length_b     7.77900
_cell_length_c     7.77900
_cell_angle_alpha  93.69590
_cell_angle_beta   93.69590
_cell_angle_gamma  93.69590
_cell_volume       467.65928
_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 0.60753 0.94474 0.23496 1.00000
  Rb2 Rb 0.94474 0.23496 0.60753 1.00000
  Rb3 Rb 0.23496 0.60753 0.94474 1.00000
  Rb4 Rb 0.46688 0.09514 0.75684 1.00000
  Rb5 Rb 0.09514 0.75684 0.46688 1.00000
  Rb6 Rb 0.75684 0.46688 0.09514 1.00000
  Tl1 Tl 0.34839 0.34839 0.34839 1.00000
  Tl2 Tl 0.60783 0.60783 0.60783 1.00000
  Tl3 Tl 0.08923 0.08923 0.08923 1.00000
  Au1 Au 0.84845 0.84845 0.84845 1.00000
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