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RbLi2TeS4

Alexandria ALEX

Alex-ID: agm004869983 · Space group: P1 (#1)

Basic Information

Formula
RbLi2TeS4
Alex-ID
agm004869983
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
444.04
ų
Cell a
8.4633
Å
Cell b
10.2346
Å
Cell c
8.9154
Å
α angle
128.34
°
β angle
125.15
°
γ angle
85.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2TeS4
Rb
2.00 · 12.5%
Li
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.0437
eV/atom
Corrected total energy
-65.5932
eV
Raw total energy
-60.2855
eV

Electronic Structure

Indirect band gap
1.6589
eV
Direct band gap
1.7303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_648_spg1

Decomposition

Rb2TeS3 Li2TeS3 Rb4TeS15 Li2S

Computed at

2023-01-26 11:29:04.058832

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: agm004869983).

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 agm004869983
data_agm004869983
_cell_length_a     8.46329
_cell_length_b     10.23457
_cell_length_c     8.91544
_cell_angle_alpha  128.33605
_cell_angle_beta   125.15105
_cell_angle_gamma  85.81025
_cell_volume       444.04469
_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 0.20215 0.57075 0.11240 1.00000
  Rb2 Rb 0.90952 0.37577 0.35342 1.00000
  Li1 Li 0.41113 0.04635 0.05958 1.00000
  Li2 Li 0.43779 0.08202 0.44567 1.00000
  Li3 Li 0.03995 0.86527 0.50840 1.00000
  Li4 Li 0.53676 0.71892 0.06899 1.00000
  Te1 Te 0.56217 0.49558 0.64153 1.00000
  Te2 Te 0.91146 0.90453 0.81504 1.00000
  S1 S 0.23128 0.81097 0.97795 1.00000
  S2 S 0.71329 0.28225 0.53622 1.00000
  S3 S 0.40400 0.87318 0.70554 1.00000
  S4 S 0.58717 0.01889 0.72365 1.00000
  S5 S 0.83930 0.77672 0.08860 1.00000
  S6 S 0.72469 0.66711 0.36299 1.00000
  S7 S 0.36876 0.36466 0.66653 1.00000
  S8 S 0.12056 0.14703 0.93348 1.00000
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