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Tl(GeTe)3

Alexandria ALEX

Alex-ID: agm005913628 · Space group: R-3m (#166)

Basic Information

Formula
Tl(GeTe)3
Alex-ID
agm005913628
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
502.79
ų
Cell a
8.3570
Å
Cell b
8.3570
Å
Cell c
9.6117
Å
α angle
64.23
°
β angle
64.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(GeTe)3
Tl
2.00 · 14.3%
Ge
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-50.5571
eV
Raw total energy
-50.5571
eV

Electronic Structure

Indirect band gap
0.4027
eV
Direct band gap
0.4460
eV
DOS at Fermi level
0.0371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_533_spg166

Decomposition

Tl3GeTe3 GeTe Ge

Computed at

2023-08-05 08:23:58.766912

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: agm005913628).

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 agm005913628
data_agm005913628
_cell_length_a     8.35696
_cell_length_b     8.35696
_cell_length_c     9.61172
_cell_angle_alpha  64.23201
_cell_angle_beta   64.23201
_cell_angle_gamma  60.00001
_cell_volume       502.78688
_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 0.70095 0.70095 0.89716 1.00000
  Tl2 Tl 0.29905 0.29905 0.10284 1.00000
  Ge1 Ge 0.41653 0.41646 0.36147 1.00000
  Ge2 Ge 0.80554 0.41653 0.36147 1.00000
  Ge3 Ge 0.41646 0.80554 0.36147 1.00000
  Ge4 Ge 0.58354 0.19446 0.63853 1.00000
  Ge5 Ge 0.19446 0.58347 0.63853 1.00000
  Ge6 Ge 0.58347 0.58354 0.63853 1.00000
  Te1 Te 0.22416 0.71991 0.83171 1.00000
  Te2 Te 0.71991 0.22422 0.83171 1.00000
  Te3 Te 0.22422 0.22416 0.83171 1.00000
  Te4 Te 0.77578 0.77584 0.16829 1.00000
  Te5 Te 0.28009 0.77578 0.16829 1.00000
  Te6 Te 0.77584 0.28009 0.16829 1.00000
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