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Rb2BiTeS4

Alexandria ALEX

Alex-ID: agm004869989 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2BiTeS4
Alex-ID
agm004869989
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
472.18
ų
Cell a
8.5286
Å
Cell b
8.5286
Å
Cell c
8.5165
Å
α angle
117.26
°
β angle
117.26
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BiTeS4
Rb
4.00 · 25.0%
Bi
2.00 · 12.5%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.8842
eV/atom
Corrected total energy
-65.0829
eV
Raw total energy
-59.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.1418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb2Bi4S7 Rb2TeS3 Te

Computed at

2023-01-30 23:53:10.955479

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: agm004869989).

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 agm004869989
data_agm004869989
_cell_length_a     8.52857
_cell_length_b     8.52857
_cell_length_c     8.51649
_cell_angle_alpha  117.26100
_cell_angle_beta   117.26109
_cell_angle_gamma  89.91486
_cell_volume       472.17697
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00001 1.00000
  Bi2 Bi 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.19043 0.73674 0.94715 1.00000
  S2 S 0.76326 0.30958 0.55285 1.00000
  S3 S 0.23674 0.69041 0.44715 1.00000
  S4 S 0.80959 0.26326 0.05285 1.00000
  S5 S 0.79459 0.76559 0.00160 1.00000
  S6 S 0.73440 0.70541 0.49840 1.00000
  S7 S 0.26559 0.29460 0.50160 1.00000
  S8 S 0.20541 0.23441 0.99840 1.00000
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