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Tl2Ge2SeS2

Alexandria ALEX

Alex-ID: agm004544271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Ge2SeS2
Alex-ID
agm004544271
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.13
ų
Cell a
5.3605
Å
Cell b
6.8305
Å
Cell c
7.0742
Å
α angle
59.61
°
β angle
67.74
°
γ angle
66.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ge2SeS2
Tl
2.00 · 28.6%
Ge
2.00 · 28.6%
Se
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-28.6958
eV
Raw total energy
-27.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4512
eV
DOS at Fermi level
0.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_415_spg12

Decomposition

TlGeS2 Tl4GeSe4 Ge

Computed at

2022-06-23 02:23:59.501252

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: agm004544271).

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 agm004544271
data_agm004544271
_cell_length_a     5.36050
_cell_length_b     6.83050
_cell_length_c     7.07421
_cell_angle_alpha  59.60713
_cell_angle_beta   67.73591
_cell_angle_gamma  66.89646
_cell_volume       200.12619
_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 0.55191 0.19372 0.70247 1.00000
  Tl2 Tl 0.44809 0.80628 0.29753 1.00000
  Ge1 Ge 0.23705 0.67158 0.85433 1.00000
  Ge2 Ge 0.76295 0.32842 0.14567 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23474 0.33723 0.19328 1.00000
  S2 S 0.76526 0.66277 0.80672 1.00000
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