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Ti2TeSe6

Alexandria ALEX

Alex-ID: agm005755335 · Space group: C2/m (#12)

Basic Information

Formula
Ti2TeSe6
Alex-ID
agm005755335
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.04
ų
Cell a
3.6990
Å
Cell b
8.0855
Å
Cell c
8.9774
Å
α angle
108.82
°
β angle
101.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2TeSe6
Ti
2.00 · 22.2%
Te
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.7220
eV/atom
Corrected total energy
-46.3728
eV
Raw total energy
-46.3728
eV

Electronic Structure

Indirect band gap
0.1054
eV
Direct band gap
0.2326
eV
DOS at Fermi level
0.4134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TiSe5 TiSe2 Te

Computed at

2023-07-09 19:32:30.158084

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: agm005755335).

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 agm005755335
data_agm005755335
_cell_length_a     3.69896
_cell_length_b     8.08548
_cell_length_c     8.97736
_cell_angle_alpha  108.82313
_cell_angle_beta   101.88898
_cell_angle_gamma  90.00000
_cell_volume       248.04134
_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 0.82543 0.65479 0.65086 1.00000
  Ti2 Ti 0.17457 0.34521 0.34914 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33297 0.88565 0.66594 1.00000
  Se2 Se 0.01769 0.26559 0.03539 1.00000
  Se3 Se 0.67391 0.57088 0.34781 1.00000
  Se4 Se 0.98231 0.73441 0.96461 1.00000
  Se5 Se 0.66703 0.11435 0.33406 1.00000
  Se6 Se 0.32609 0.42912 0.65219 1.00000
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