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TlInTe2

Alexandria ALEX

Alex-ID: agm003082811 · Space group: I4/mcm (#140)

Basic Information

Formula
TlInTe2
Alex-ID
agm003082811
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
275.64
ų
Cell a
7.1468
Å
Cell b
7.1468
Å
Cell c
7.1468
Å
α angle
105.13
°
β angle
105.13
°
γ angle
118.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInTe2
Tl
2.00 · 25.0%
Te
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3576
eV/atom
Corrected total energy
-25.6993
eV
Raw total energy
-25.6993
eV

Electronic Structure

Indirect band gap
0.6974
eV
Direct band gap
0.8281
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

TlInTe2

Computed at

2015-03-27 20:39:13

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: agm003082811).

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 agm003082811
data_agm003082811
_cell_length_a     7.14680
_cell_length_b     7.14680
_cell_length_c     7.14680
_cell_angle_alpha  105.13137
_cell_angle_beta   105.13137
_cell_angle_gamma  118.55055
_cell_volume       275.63706
_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
  Tl1 Tl 0.25000 0.25000 0.00000 1.00000
  Tl2 Tl 0.75000 0.75000 0.00000 1.00000
  Te1 Te 0.67974 0.17974 0.85948 1.00000
  Te2 Te 0.17974 0.32026 0.50000 1.00000
  Te3 Te 0.82026 0.67974 0.50000 1.00000
  Te4 Te 0.32026 0.82026 0.14052 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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