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Rb6TeS2

Alexandria ALEX

Alex-ID: agm005809391 · Space group: C2/m (#12)

Basic Information

Formula
Rb6TeS2
Alex-ID
agm005809391
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.97
ų
Cell a
6.7922
Å
Cell b
6.7922
Å
Cell c
8.8656
Å
α angle
95.29
°
β angle
95.29
°
γ angle
104.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6TeS2
Rb
6.00 · 66.7%
Te
1.00 · 11.1%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-1.0493
eV/atom
Corrected total energy
-26.6454
eV
Raw total energy
-25.3185
eV

Electronic Structure

Indirect band gap
0.7184
eV
Direct band gap
0.7184
eV
DOS at Fermi level
-0.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2935_spg12

Decomposition

Rb2S Rb2Te

Computed at

2023-07-09 15:35:03.031909

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: agm005809391).

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 agm005809391
data_agm005809391
_cell_length_a     6.79220
_cell_length_b     6.79220
_cell_length_c     8.86563
_cell_angle_alpha  95.28986
_cell_angle_beta   95.28986
_cell_angle_gamma  104.22722
_cell_volume       391.96853
_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 0.98965 0.07543 0.77676 1.00000
  Rb2 Rb 0.42457 0.51035 0.22324 1.00000
  Rb3 Rb 0.01035 0.92457 0.22324 1.00000
  Rb4 Rb 0.57543 0.48965 0.77676 1.00000
  Rb5 Rb 0.27939 0.77939 0.57916 1.00000
  Rb6 Rb 0.72061 0.22061 0.42084 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  S1 S 0.23016 0.26984 0.50000 1.00000
  S2 S 0.76984 0.73016 0.50000 1.00000
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