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Rb2SnTeS4

Alexandria ALEX

Alex-ID: agm004765652 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Rb2SnTeS4
Alex-ID
agm004765652
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
255.74
ų
Cell a
6.9259
Å
Cell b
6.9258
Å
Cell c
6.9259
Å
α angle
109.33
°
β angle
109.54
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnTeS4
Rb
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.9373
eV/atom
Corrected total energy
-33.0880
eV
Raw total energy
-30.4342
eV

Electronic Structure

Indirect band gap
0.9694
eV
Direct band gap
1.0906
eV
DOS at Fermi level
-0.0759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

RbSnS4 Rb2SnS3 Rb2TeS3 Te

Computed at

2023-02-08 02:58:12.051706

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: agm004765652).

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 agm004765652
data_agm004765652
_cell_length_a     6.92592
_cell_length_b     6.92585
_cell_length_c     6.92588
_cell_angle_alpha  109.33021
_cell_angle_beta   109.54276
_cell_angle_gamma  109.54259
_cell_volume       255.73595
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.99999 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.25000 0.75000 1.00000
  S1 S 0.65180 0.48220 0.52879 1.00000
  S2 S 0.04659 0.16960 0.51780 1.00000
  S3 S 0.95340 0.47120 0.12301 1.00000
  S4 S 0.34820 0.87700 0.83040 1.00000
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