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RbSbS2

Alexandria ALEX

Alex-ID: agm005253444 · Space group: P-1 (#2)

Basic Information

Formula
RbSbS2
Alex-ID
agm005253444
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
514.71
ų
Cell a
6.6904
Å
Cell b
6.7396
Å
Cell c
12.2854
Å
α angle
99.06
°
β angle
100.67
°
γ angle
104.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSbS2
Rb
4.00 · 25.0%
Sb
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.0534
eV/atom
Corrected total energy
-70.2331
eV
Raw total energy
-64.9254
eV

Electronic Structure

Indirect band gap
1.9969
eV
Direct band gap
2.0142
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_363_spg2

Decomposition

RbSbS2

Computed at

2023-05-07 10:51:53.355183

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: agm005253444).

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 agm005253444
data_agm005253444
_cell_length_a     6.69045
_cell_length_b     6.73956
_cell_length_c     12.28544
_cell_angle_alpha  99.05955
_cell_angle_beta   100.66772
_cell_angle_gamma  104.53502
_cell_volume       514.71148
_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 0.56733 0.32373 0.15363 1.00000
  Rb2 Rb 0.43267 0.67627 0.84637 1.00000
  Rb3 Rb 0.89903 0.72156 0.58330 1.00000
  Rb4 Rb 0.10097 0.27844 0.41670 1.00000
  Sb1 Sb 0.58700 0.18311 0.65197 1.00000
  Sb2 Sb 0.99553 0.79557 0.08998 1.00000
  Sb3 Sb 0.00447 0.20443 0.91002 1.00000
  Sb4 Sb 0.41300 0.81689 0.34803 1.00000
  S1 S 0.97826 0.83033 0.86913 1.00000
  S2 S 0.02174 0.16967 0.13087 1.00000
  S3 S 0.42903 0.80513 0.59023 1.00000
  S4 S 0.37161 0.80205 0.12509 1.00000
  S5 S 0.57097 0.19487 0.40977 1.00000
  S6 S 0.02939 0.76905 0.31928 1.00000
  S7 S 0.97061 0.23095 0.68072 1.00000
  S8 S 0.62839 0.19795 0.87491 1.00000
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