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Tl4Te2I

Alexandria ALEX

Alex-ID: agm005994614 · Space group: Imma (#74)

Basic Information

Formula
Tl4Te2I
Alex-ID
agm005994614
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
624.18
ų
Cell a
9.2021
Å
Cell b
9.7179
Å
Cell c
9.7179
Å
α angle
58.84
°
β angle
61.74
°
γ angle
61.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Te2I
Tl
8.00 · 57.1%
Te
4.00 · 28.6%
I
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.3097
eV/atom
Corrected total energy
-38.9326
eV
Raw total energy
-38.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Tl5Te2I Tl2Te3 TlI

Computed at

2023-10-16 09:53:55

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: agm005994614).

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 agm005994614
data_agm005994614
_cell_length_a     9.20207
_cell_length_b     9.71794
_cell_length_c     9.71794
_cell_angle_alpha  58.83643
_cell_angle_beta   61.74101
_cell_angle_gamma  61.74101
_cell_volume       624.18162
_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 0.22054 0.25827 0.30066 1.00000
  Tl2 Tl 0.77946 0.19934 0.24173 1.00000
  Tl3 Tl 0.22054 0.80066 0.75827 1.00000
  Tl4 Tl 0.77946 0.74173 0.69934 1.00000
  Tl5 Tl 0.74604 0.75626 0.25626 1.00000
  Tl6 Tl 0.75856 0.24374 0.74374 1.00000
  Tl7 Tl 0.24144 0.75626 0.25626 1.00000
  Tl8 Tl 0.25396 0.24374 0.74374 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Te4 Te 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
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