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Cs2Sc2TiSe6

Alexandria ALEX

Alex-ID: agm004580239 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sc2TiSe6
Alex-ID
agm004580239
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.67
ų
Cell a
6.7187
Å
Cell b
6.7187
Å
Cell c
8.8406
Å
α angle
97.63
°
β angle
97.63
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sc2TiSe6
Cs
2.00 · 18.2%
Sc
2.00 · 18.2%
Ti
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-59.3314
eV
Raw total energy
-59.3314
eV

Electronic Structure

Indirect band gap
0.6490
eV
Direct band gap
0.7172
eV
DOS at Fermi level
-0.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs(TiSe2)4 Cs2Ti2Se9 Cs2TiSe3 Cs3Sc11Se18

Computed at

2022-06-24 21:42:15.718438

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: agm004580239).

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 agm004580239
data_agm004580239
_cell_length_a     6.71868
_cell_length_b     6.71868
_cell_length_c     8.84064
_cell_angle_alpha  97.62576
_cell_angle_beta   97.62576
_cell_angle_gamma  119.87695
_cell_volume       333.67218
_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 0.83087 0.16913 0.00000 1.00000
  Cs2 Cs 0.16913 0.83087 0.00000 1.00000
  Sc1 Sc 0.33228 0.66772 0.50000 1.00000
  Sc2 Sc 0.66772 0.33228 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73887 0.73887 0.67339 1.00000
  Se2 Se 0.06343 0.38062 0.67488 1.00000
  Se3 Se 0.26113 0.26113 0.32661 1.00000
  Se4 Se 0.38062 0.06343 0.67488 1.00000
  Se5 Se 0.93657 0.61938 0.32512 1.00000
  Se6 Se 0.61938 0.93657 0.32512 1.00000
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