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TiTl4Te5

Alexandria ALEX

Alex-ID: agm003658815 · Space group: I4 (#79)

Basic Information

Formula
TiTl4Te5
Alex-ID
agm003658815
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
339.63
ų
Cell a
6.7628
Å
Cell b
7.8521
Å
Cell c
7.8521
Å
α angle
79.31
°
β angle
64.49
°
γ angle
64.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl4Te5
Ti
1.00 · 10.0%
Tl
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-36.4360
eV
Raw total energy
-36.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

TiTe5 Tl2Te TiTe2

Computed at

2022-04-08 06:24:31.980033

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: agm003658815).

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 agm003658815
data_agm003658815
_cell_length_a     6.76280
_cell_length_b     7.85206
_cell_length_c     7.85206
_cell_angle_alpha  79.31266
_cell_angle_beta   64.49192
_cell_angle_gamma  64.49192
_cell_volume       339.63420
_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 0.07427 0.00000 1.00000 1.00000
  Tl1 Tl 0.40231 0.39881 0.78174 1.00000
  Tl2 Tl 0.80112 0.78174 0.60119 1.00000
  Tl3 Tl 0.18405 0.21826 0.39881 1.00000
  Tl4 Tl 0.58286 0.60119 0.21826 1.00000
  Te1 Te 0.90447 0.34783 0.84268 1.00000
  Te2 Te 0.25230 0.84268 0.65217 1.00000
  Te3 Te 0.74715 0.15732 0.34783 1.00000
  Te4 Te 0.09498 0.65217 0.15732 1.00000
  Te5 Te 0.46678 1.00000 0.00000 1.00000
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