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Tl2Si2S5

Alexandria ALEX

Alex-ID: agm003316807 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Si2S5
Alex-ID
agm003316807
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.19
ų
Cell a
4.8926
Å
Cell b
6.4962
Å
Cell c
7.6454
Å
α angle
96.94
°
β angle
90.00
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Si2S5
Tl
2.00 · 22.2%
Si
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-42.9126
eV
Raw total energy
-39.5953
eV

Electronic Structure

Indirect band gap
0.9587
eV
Direct band gap
1.0672
eV
DOS at Fermi level
-0.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_234_spg12

Decomposition

Tl2Si2S5

Computed at

2022-01-22 02:13:57.457553

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: agm003316807).

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 agm003316807
data_agm003316807
_cell_length_a     4.89263
_cell_length_b     6.49618
_cell_length_c     7.64540
_cell_angle_alpha  96.93514
_cell_angle_beta   90.00000
_cell_angle_gamma  112.12183
_cell_volume       223.18827
_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 0.40433 0.80866 0.66004 1.00000
  Tl2 Tl 0.59567 0.19134 0.33996 1.00000
  Si1 Si 0.15883 0.31766 0.88880 1.00000
  Si2 Si 0.84117 0.68234 0.11120 1.00000
  S1 S 0.31402 0.62804 0.06249 1.00000
  S2 S 0.68598 0.37196 0.93751 1.00000
  S3 S 0.14418 0.28835 0.61669 1.00000
  S4 S 0.85582 0.71165 0.38331 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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