Navigation

HEAS Data Platform · Materials Science Database

Ti3Te5I

Alexandria ALEX

Alex-ID: agm072492009 · Space group: P6/mmm (#191)

Basic Information

Formula
Ti3Te5I
Alex-ID
agm072492009
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
255.55
ų
Cell a
5.9220
Å
Cell b
5.9220
Å
Cell c
8.4141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Te5I
Ti
3.00 · 33.3%
Te
5.00 · 55.6%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.6061
eV/atom
Corrected total energy
-46.3984
eV
Raw total energy
-46.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

TiTe2 Ti3Te4 TiI3

Computed at

2024-09-24 22:45:42.056422

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: agm072492009).

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 agm072492009
data_agm072492009
_cell_length_a     5.92203
_cell_length_b     5.92203
_cell_length_c     8.41410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.55234
_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 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.66667 0.33333 0.75698 1.00000
  Te3 Te 0.33333 0.66667 0.24302 1.00000
  Te4 Te 0.33333 0.66667 0.75698 1.00000
  Te5 Te 0.66667 0.33333 0.24302 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
Get direct link