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Rb2Sc2TiS6

Alexandria ALEX

Alex-ID: agm004580327 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Sc2TiS6
Alex-ID
agm004580327
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.76
ų
Cell a
6.4063
Å
Cell b
6.4063
Å
Cell c
8.1333
Å
α angle
97.86
°
β angle
97.86
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sc2TiS6
Rb
2.00 · 18.2%
Sc
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.9837
eV/atom
Corrected total energy
-69.0787
eV
Raw total energy
-65.0979
eV

Electronic Structure

Indirect band gap
1.0436
eV
Direct band gap
1.1334
eV
DOS at Fermi level
-0.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbScTiS4 RbSc3S5 Rb2TiS3

Computed at

2022-06-25 02:18:26.589611

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: agm004580327).

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 agm004580327
data_agm004580327
_cell_length_a     6.40634
_cell_length_b     6.40634
_cell_length_c     8.13335
_cell_angle_alpha  97.85690
_cell_angle_beta   97.85690
_cell_angle_gamma  119.77803
_cell_volume       278.76221
_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 0.83053 0.16947 0.00000 1.00000
  Rb2 Rb 0.16947 0.83053 0.00000 1.00000
  Sc1 Sc 0.33286 0.66714 0.50000 1.00000
  Sc2 Sc 0.66714 0.33286 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74225 0.74225 0.67751 1.00000
  S2 S 0.06309 0.38068 0.67873 1.00000
  S3 S 0.25775 0.25775 0.32249 1.00000
  S4 S 0.38068 0.06309 0.67873 1.00000
  S5 S 0.93691 0.61932 0.32127 1.00000
  S6 S 0.61932 0.93691 0.32127 1.00000
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