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TiTeI

Alexandria ALEX

Alex-ID: agm005607346 · Space group: R-3m (#166)

Basic Information

Formula
TiTeI
Alex-ID
agm005607346
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.06
ų
Cell a
3.8955
Å
Cell b
3.8955
Å
Cell c
14.6310
Å
α angle
90.24
°
β angle
97.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTeI
Ti
2.00 · 33.3%
Te
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.6775
eV/atom
Corrected total energy
-29.2387
eV
Raw total energy
-29.2387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.9365
Total magnetisation
1.9297
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

TiTe2 Ti3Te4 TiI3

Computed at

2023-06-18 13:27:23.344065

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: agm005607346).

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 agm005607346
data_agm005607346
_cell_length_a     3.89553
_cell_length_b     3.89553
_cell_length_c     14.63100
_cell_angle_alpha  90.24153
_cell_angle_beta   97.40607
_cell_angle_gamma  120.00244
_cell_volume       190.06226
_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 0.85095 0.92011 0.77106 1.00000
  Ti2 Ti 0.14905 0.07989 0.22894 1.00000
  Te1 Te 0.25758 0.62514 0.88272 1.00000
  Te2 Te 0.74242 0.37486 0.11728 1.00000
  I1 I 0.56502 0.78993 0.35495 1.00000
  I2 I 0.43498 0.21007 0.64505 1.00000
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