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Ti2SeS3

Alexandria ALEX

Alex-ID: agm005691492 · Space group: R-3m (#166)

Basic Information

Formula
Ti2SeS3
Alex-ID
agm005691492
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.80
ų
Cell a
6.8678
Å
Cell b
6.8678
Å
Cell c
7.7668
Å
α angle
63.76
°
β angle
63.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SeS3
Ti
4.00 · 33.3%
Se
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.5687
eV/atom
Corrected total energy
-82.1503
eV
Raw total energy
-78.1696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_859_spg166

Decomposition

TiSeS TiS2

Computed at

2023-08-25 04:26:37.912906

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: agm005691492).

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 agm005691492
data_agm005691492
_cell_length_a     6.86780
_cell_length_b     6.86780
_cell_length_c     7.76681
_cell_angle_alpha  63.76049
_cell_angle_beta   63.76050
_cell_angle_gamma  59.99999
_cell_volume       272.79671
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.25248 0.25248 0.24255 1.00000
  Se2 Se 0.74752 0.74752 0.75745 1.00000
  S1 S 0.23722 0.73604 0.78951 1.00000
  S2 S 0.73604 0.23722 0.78951 1.00000
  S3 S 0.23722 0.23722 0.78951 1.00000
  S4 S 0.26396 0.76278 0.21049 1.00000
  S5 S 0.76278 0.26396 0.21049 1.00000
  S6 S 0.76278 0.76278 0.21049 1.00000
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