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TlGe2Te3

Alexandria ALEX

Alex-ID: agm033596830 · Space group: C2/m (#12)

Basic Information

Formula
TlGe2Te3
Alex-ID
agm033596830
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.38
ų
Cell a
7.5239
Å
Cell b
7.5239
Å
Cell c
6.1842
Å
α angle
69.71
°
β angle
110.29
°
γ angle
146.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe2Te3
Tl
1.00 · 16.7%
Ge
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.0986
eV/atom
Corrected total energy
-21.6179
eV
Raw total energy
-21.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tl2GeTe3 GeTe

Computed at

2025-04-13 16:13:22

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: agm033596830).

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 agm033596830
data_agm033596830
_cell_length_a     7.52385
_cell_length_b     7.52385
_cell_length_c     6.18424
_cell_angle_alpha  69.71240
_cell_angle_beta   110.28760
_cell_angle_gamma  146.86918
_cell_volume       178.37895
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.66591 0.33409 0.63181 1.00000
  Ge2 Ge 0.33409 0.66591 0.36819 1.00000
  Te1 Te 0.68674 0.31326 0.19301 1.00000
  Te2 Te 0.31326 0.68674 0.80699 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
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