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Rb2Tl(SO3)2

Alexandria ALEX

Alex-ID: agm004571014 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Tl(SO3)2
Alex-ID
agm004571014
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.94
ų
Cell a
6.2680
Å
Cell b
6.2680
Å
Cell c
8.2419
Å
α angle
67.65
°
β angle
67.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl(SO3)2
Rb
2.00 · 18.2%
Tl
1.00 · 9.1%
S
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
-1.9059
eV/atom
Corrected total energy
-63.2699
eV
Raw total energy
-57.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4508
eV
DOS at Fermi level
1.7319
Total magnetisation
0.8228
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

TlS11 Rb2SO4 Tl2SO4 S8O

Computed at

2022-06-24 19:46:22.010736

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: agm004571014).

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 agm004571014
data_agm004571014
_cell_length_a     6.26797
_cell_length_b     6.26797
_cell_length_c     8.24187
_cell_angle_alpha  67.65071
_cell_angle_beta   67.65071
_cell_angle_gamma  60.00000
_cell_volume       251.94382
_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 0.74673 0.74673 0.75980 1.00000
  Rb2 Rb 0.25327 0.25327 0.24020 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.43370 0.43370 0.69890 1.00000
  S2 S 0.56630 0.56630 0.30110 1.00000
  O1 O 0.72118 0.72118 0.23228 1.00000
  O2 O 0.32537 0.72118 0.23228 1.00000
  O3 O 0.72118 0.32537 0.23228 1.00000
  O4 O 0.27882 0.67463 0.76772 1.00000
  O5 O 0.67463 0.27882 0.76772 1.00000
  O6 O 0.27882 0.27882 0.76772 1.00000
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