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Ti(SnSe3)2

Alexandria ALEX

Alex-ID: agm005755330 · Space group: C2/m (#12)

Basic Information

Formula
Ti(SnSe3)2
Alex-ID
agm005755330
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.64
ų
Cell a
3.7373
Å
Cell b
8.2025
Å
Cell c
9.0061
Å
α angle
107.74
°
β angle
101.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(SnSe3)2
Ti
1.00 · 11.1%
Sn
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.5482
eV/atom
Corrected total energy
-41.7781
eV
Raw total energy
-41.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3910
eV
DOS at Fermi level
1.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

SnSe2 TiSe2

Computed at

2023-07-09 19:58:17.423925

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: agm005755330).

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 agm005755330
data_agm005755330
_cell_length_a     3.73735
_cell_length_b     8.20249
_cell_length_c     9.00607
_cell_angle_alpha  107.74063
_cell_angle_beta   101.97533
_cell_angle_gamma  90.00000
_cell_volume       256.64155
_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 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83528 0.66769 0.67055 1.00000
  Sn2 Sn 0.16472 0.33231 0.32945 1.00000
  Se1 Se 0.34452 0.91504 0.68904 1.00000
  Se2 Se 0.99957 0.22142 0.99915 1.00000
  Se3 Se 0.66931 0.57410 0.33861 1.00000
  Se4 Se 0.00043 0.77858 0.00085 1.00000
  Se5 Se 0.65548 0.08496 0.31096 1.00000
  Se6 Se 0.33069 0.42590 0.66139 1.00000
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