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Cs2Sc2TiS6

Alexandria ALEX

Alex-ID: agm004580400 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sc2TiS6
Alex-ID
agm004580400
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.39
ų
Cell a
6.4433
Å
Cell b
6.4433
Å
Cell c
8.4776
Å
α angle
97.62
°
β angle
97.62
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sc2TiS6
Cs
2.00 · 18.2%
Sc
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.9747
eV/atom
Corrected total energy
-68.7570
eV
Raw total energy
-64.7763
eV

Electronic Structure

Indirect band gap
1.0860
eV
Direct band gap
1.1671
eV
DOS at Fermi level
-0.0083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs4Ti3S14 CsSc3S5 Cs(TiS2)4 Cs2TiS3

Computed at

2022-06-25 02:16:45.531831

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: agm004580400).

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 agm004580400
data_agm004580400
_cell_length_a     6.44331
_cell_length_b     6.44331
_cell_length_c     8.47763
_cell_angle_alpha  97.62110
_cell_angle_beta   97.62110
_cell_angle_gamma  119.84684
_cell_volume       294.39208
_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
  Cs1 Cs 0.83162 0.16838 0.00000 1.00000
  Cs2 Cs 0.16838 0.83162 0.00000 1.00000
  Sc1 Sc 0.33275 0.66725 0.50000 1.00000
  Sc2 Sc 0.66725 0.33275 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.73923 0.73923 0.66879 1.00000
  S2 S 0.06073 0.37785 0.67020 1.00000
  S3 S 0.26077 0.26077 0.33121 1.00000
  S4 S 0.37785 0.06073 0.67020 1.00000
  S5 S 0.93927 0.62215 0.32980 1.00000
  S6 S 0.62215 0.93927 0.32980 1.00000
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