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Rb(TeS3)2

Alexandria ALEX

Alex-ID: agm005669587 · Space group: P-1 (#2)

Basic Information

Formula
Rb(TeS3)2
Alex-ID
agm005669587
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.94
ų
Cell a
6.8317
Å
Cell b
8.7489
Å
Cell c
8.3243
Å
α angle
112.71
°
β angle
80.88
°
γ angle
133.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TeS3)2
Rb
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.5307
eV/atom
Corrected total energy
-36.7919
eV
Raw total energy
-32.8112
eV

Electronic Structure

Indirect band gap
0.2143
eV
Direct band gap
0.4102
eV
DOS at Fermi level
1.0298
Total magnetisation
1.0128
μB

Additional Information

Prototype ID

AB2C6_3270_spg2

Decomposition

Rb4TeS15 TeS2 Te

Computed at

2023-07-09 18:05:49.559933

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: agm005669587).

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 agm005669587
data_agm005669587
_cell_length_a     6.83166
_cell_length_b     8.74889
_cell_length_c     8.32430
_cell_angle_alpha  112.70502
_cell_angle_beta   80.87591
_cell_angle_gamma  133.78308
_cell_volume       326.94192
_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 0.99999 1.00000
  Te1 Te 0.58789 0.31077 0.71039 1.00000
  Te2 Te 0.41211 0.68923 0.28959 1.00000
  S1 S 0.84875 0.93524 0.56935 1.00000
  S2 S 0.87000 0.52671 0.00844 1.00000
  S3 S 0.90597 0.56362 0.56043 1.00000
  S4 S 0.12999 0.47328 0.99155 1.00000
  S5 S 0.15125 0.06476 0.43064 1.00000
  S6 S 0.09403 0.43638 0.43955 1.00000
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