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Ti3Te2

Alexandria ALEX

Alex-ID: agm002190815 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti3Te2
Alex-ID
agm002190815
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.63
ų
Cell a
3.5286
Å
Cell b
3.5286
Å
Cell c
9.4616
Å
α angle
100.75
°
β angle
100.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Te2
Te
2.00 · 40.0%
Ti
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.5495
eV/atom
Corrected total energy
-32.7154
eV
Raw total energy
-32.7154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.7410
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_34_spg139

Decomposition

Ti5Te4 Ti

Computed at

2023-03-27 05:16:52.736289

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: agm002190815).

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 agm002190815
data_agm002190815
_cell_length_a     3.52857
_cell_length_b     3.52857
_cell_length_c     9.46161
_cell_angle_alpha  100.74661
_cell_angle_beta   100.74661
_cell_angle_gamma  90.00138
_cell_volume       113.63468
_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
  Te1 Te 0.84373 0.84373 0.68757 1.00000
  Te2 Te 0.15627 0.15627 0.31243 1.00000
  Ti1 Ti 0.41649 0.41649 0.83306 1.00000
  Ti2 Ti 0.58351 0.58351 0.16694 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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