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Rb4Te2S5

Alexandria ALEX

Alex-ID: agm005657079 · Space group: Cm (#8)

Basic Information

Formula
Rb4Te2S5
Alex-ID
agm005657079
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
421.50
ų
Cell a
6.8293
Å
Cell b
6.8293
Å
Cell c
9.7542
Å
α angle
83.12
°
β angle
83.12
°
γ angle
69.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Te2S5
Rb
4.00 · 36.4%
Te
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-1.0184
eV/atom
Corrected total energy
-41.9933
eV
Raw total energy
-38.6760
eV

Electronic Structure

Indirect band gap
1.2638
eV
Direct band gap
1.3039
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1079_spg8

Decomposition

RbTe Rb2TeS3 RbS

Computed at

2023-06-22 15:43:09.083009

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: agm005657079).

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 agm005657079
data_agm005657079
_cell_length_a     6.82935
_cell_length_b     6.82935
_cell_length_c     9.75421
_cell_angle_alpha  83.11947
_cell_angle_beta   83.11950
_cell_angle_gamma  69.47130
_cell_volume       421.49508
_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 0.95179 0.95179 0.04143 1.00000
  Rb2 Rb 0.01032 0.01032 0.46851 1.00000
  Rb3 Rb 0.39193 0.39193 0.18039 1.00000
  Rb4 Rb 0.68029 0.68029 0.83394 1.00000
  Te1 Te 0.32124 0.32124 0.74415 1.00000
  Te2 Te 0.68507 0.68507 0.30471 1.00000
  S1 S 0.20303 0.68857 0.76692 1.00000
  S2 S 0.89746 0.41864 0.15505 1.00000
  S3 S 0.41864 0.89746 0.15505 1.00000
  S4 S 0.68857 0.20303 0.76692 1.00000
  S5 S 0.29470 0.29470 0.51168 1.00000
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