Navigation

HEAS Data Platform · Materials Science Database

Tl2ZnS6

Alexandria ALEX

Alex-ID: agm097597413 · Space group: C2 (#5)

Basic Information

Formula
Tl2ZnS6
Alex-ID
agm097597413
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
244.06
ų
Cell a
4.8207
Å
Cell b
4.8239
Å
Cell c
10.4955
Å
α angle
89.94
°
β angle
90.07
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnS6
Tl
2.00 · 22.2%
Zn
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.5284
eV/atom
Corrected total energy
-35.5311
eV
Raw total energy
-31.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
2.1270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Tl2S5 ZnS

Computed at

2025-04-07 07:14:57

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: agm097597413).

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 agm097597413
data_agm097597413
_cell_length_a     4.82070
_cell_length_b     4.82386
_cell_length_c     10.49554
_cell_angle_alpha  89.93919
_cell_angle_beta   90.06651
_cell_angle_gamma  89.76873
_cell_volume       244.06473
_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 0.01141 0.98234 0.96121 1.00000
  Tl2 Tl 0.01664 0.98939 0.53892 1.00000
  Zn1 Zn 0.51642 0.48349 0.75012 1.00000
  S1 S 0.50438 0.49342 0.14979 1.00000
  S2 S 0.50603 0.49594 0.34952 1.00000
  S3 S 0.01401 0.48369 0.81598 1.00000
  S4 S 0.90340 0.48941 0.41098 1.00000
  S5 S 0.51598 0.98627 0.68432 1.00000
  S6 S 0.51173 0.09604 0.08916 1.00000
Get direct link