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Rb6Tl2S

Alexandria ALEX

Alex-ID: agm097307580 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb6Tl2S
Alex-ID
agm097307580
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
532.87
ų
Cell a
6.3783
Å
Cell b
6.3783
Å
Cell c
13.0983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Tl2S
Rb
6.00 · 66.7%
Tl
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-17.4943
eV
Raw total energy
-16.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.4263
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Rb8Tl11 Rb2S Rb

Computed at

2025-04-07 07:11:26

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: agm097307580).

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 agm097307580
data_agm097307580
_cell_length_a     6.37829
_cell_length_b     6.37829
_cell_length_c     13.09830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.87306
_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 0.75963 1.00000
  Rb2 Rb 0.00000 0.00000 0.24037 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Rb5 Rb 0.00000 0.50000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.68238 1.00000
  Tl2 Tl 0.50000 0.50000 0.31762 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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