Navigation

HEAS Data Platform · Materials Science Database

Rb(Te3S)2

Alexandria ALEX

Alex-ID: agm097768909 · Space group: P1 (#1)

Basic Information

Formula
Rb(Te3S)2
Alex-ID
agm097768909
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.48
ų
Cell a
6.5370
Å
Cell b
5.9688
Å
Cell c
10.2667
Å
α angle
74.45
°
β angle
100.66
°
γ angle
69.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Te3S)2
Rb
1.00 · 11.1%
Te
6.00 · 66.7%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-30.6768
eV
Raw total energy
-29.3499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_716_spg12

Decomposition

Rb4TeS15 Rb2TeS3 Te

Computed at

2025-04-07 07:24:38

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: agm097768909).

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 agm097768909
data_agm097768909
_cell_length_a     6.53697
_cell_length_b     5.96883
_cell_length_c     10.26665
_cell_angle_alpha  74.44506
_cell_angle_beta   100.65511
_cell_angle_gamma  69.40107
_cell_volume       343.48443
_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 0.14180 0.89881 0.10388 1.00000
  Te1 Te 0.57163 0.92533 0.90817 1.00000
  Te2 Te 0.99014 0.24184 0.58278 1.00000
  Te3 Te 0.76755 0.69218 0.33429 1.00000
  Te4 Te 0.32862 0.43171 0.71259 1.00000
  Te5 Te 0.61325 0.04473 0.47979 1.00000
  Te6 Te 0.75118 0.59316 0.75332 1.00000
  S1 S 0.53398 0.28951 0.19980 1.00000
  S2 S 0.80185 0.38273 0.17537 1.00000
Get direct link