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Rb5TeS6

Alexandria ALEX

Alex-ID: agm003676772 · Space group: C2/m (#12)

Basic Information

Formula
Rb5TeS6
Alex-ID
agm003676772
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.45
ų
Cell a
7.8834
Å
Cell b
8.1445
Å
Cell c
8.0608
Å
α angle
59.66
°
β angle
79.48
°
γ angle
68.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5TeS6
Rb
5.00 · 41.7%
Te
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
-0.9247
eV/atom
Corrected total energy
-43.8405
eV
Raw total energy
-39.8598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.4548
Total magnetisation
1.1037
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Rb2TeS3 RbS

Computed at

2022-04-10 04:03:16.338041

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: agm003676772).

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 agm003676772
data_agm003676772
_cell_length_a     7.88343
_cell_length_b     8.14451
_cell_length_c     8.06075
_cell_angle_alpha  59.65566
_cell_angle_beta   79.47852
_cell_angle_gamma  68.81058
_cell_volume       416.45429
_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 0.16749 0.66502 1.00000
  Rb2 Rb 0.00000 0.33363 0.33274 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 1.00000 0.66637 0.66726 1.00000
  Rb5 Rb 0.50000 0.83251 0.33498 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80021 0.06518 0.25821 1.00000
  S2 S 0.19979 0.67661 0.25821 1.00000
  S3 S 0.19195 0.18614 0.00000 1.00000
  S4 S 0.80805 0.81386 1.00000 1.00000
  S5 S 0.80021 0.32339 0.74179 1.00000
  S6 S 0.19979 0.93482 0.74179 1.00000
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