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Ti7Se12S

Alexandria ALEX

Alex-ID: agm005802740 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti7Se12S
Alex-ID
agm005802740
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
435.09
ų
Cell a
8.1077
Å
Cell b
8.1077
Å
Cell c
8.1077
Å
α angle
107.70
°
β angle
107.70
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Se12S
Ti
7.00 · 35.0%
Se
12.00 · 60.0%
S
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-1.0676
eV/atom
Corrected total energy
-122.6306
eV
Raw total energy
-121.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3525
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

TiSe2 Ti3S4 Ti3Se4

Computed at

2023-07-16 09:50:30.115235

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: agm005802740).

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 agm005802740
data_agm005802740
_cell_length_a     8.10770
_cell_length_b     8.10770
_cell_length_c     8.10770
_cell_angle_alpha  107.70103
_cell_angle_beta   107.70102
_cell_angle_gamma  107.70103
_cell_volume       435.08593
_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 0.95698 0.64635 0.88870 1.00000
  Ti2 Ti 0.35365 0.11130 0.04302 1.00000
  Ti3 Ti 0.11130 0.04302 0.35365 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.88870 0.95698 0.64635 1.00000
  Ti6 Ti 0.64635 0.88870 0.95698 1.00000
  Ti7 Ti 0.04302 0.35365 0.11130 1.00000
  Se1 Se 0.91727 0.30933 0.76778 1.00000
  Se2 Se 0.69067 0.23222 0.08273 1.00000
  Se3 Se 0.45853 0.15215 0.38583 1.00000
  Se4 Se 0.84785 0.61417 0.54147 1.00000
  Se5 Se 0.23222 0.08273 0.69067 1.00000
  Se6 Se 0.61417 0.54147 0.84785 1.00000
  Se7 Se 0.38583 0.45853 0.15215 1.00000
  Se8 Se 0.76778 0.91727 0.30933 1.00000
  Se9 Se 0.15215 0.38583 0.45853 1.00000
  Se10 Se 0.54147 0.84785 0.61417 1.00000
  Se11 Se 0.30933 0.76778 0.91727 1.00000
  Se12 Se 0.08273 0.69067 0.23222 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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