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Tl2GeS2

Alexandria ALEX

Alex-ID: agm003011502 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tl2GeS2
Alex-ID
agm003011502
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
252.95
ų
Cell a
7.3775
Å
Cell b
7.3775
Å
Cell c
4.6474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GeS2
S
4.00 · 40.0%
Tl
4.00 · 40.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3714
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-37.8853
eV
Raw total energy
-35.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
3.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tl4GeS4 Ge

Computed at

2016-12-06 19:53:17

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: agm003011502).

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 agm003011502
data_agm003011502
_cell_length_a     7.37747
_cell_length_b     7.37747
_cell_length_c     4.64744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.94667
_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
  S1 S 0.32320 0.82320 0.00000 1.00000
  S2 S 0.82320 0.67680 0.00000 1.00000
  S3 S 0.67680 0.17680 0.00000 1.00000
  S4 S 0.17680 0.32320 0.00000 1.00000
  Tl1 Tl 0.15093 0.65093 0.50000 1.00000
  Tl2 Tl 0.65093 0.84907 0.50000 1.00000
  Tl3 Tl 0.84907 0.34907 0.50000 1.00000
  Tl4 Tl 0.34907 0.15093 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
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