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ThTl2S3

Alexandria ALEX

Alex-ID: agm005690863 · Space group: C2/m (#12)

Basic Information

Formula
ThTl2S3
Alex-ID
agm005690863
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.38
ų
Cell a
7.4029
Å
Cell b
7.4029
Å
Cell c
7.8403
Å
α angle
98.88
°
β angle
98.88
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTl2S3
Th
2.00 · 16.7%
Tl
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5360
eV/atom
Corrected total energy
-67.5063
eV
Raw total energy
-63.5255
eV

Electronic Structure

Indirect band gap
2.1030
eV
Direct band gap
2.1594
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

Th(TlS)4 ThS2

Computed at

2023-08-25 04:30:55.497586

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: agm005690863).

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 agm005690863
data_agm005690863
_cell_length_a     7.40288
_cell_length_b     7.40288
_cell_length_c     7.84030
_cell_angle_alpha  98.88417
_cell_angle_beta   98.88430
_cell_angle_gamma  119.39506
_cell_volume       356.38475
_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
  Th1 Th 0.00123 0.99877 1.00000 1.00000
  Th2 Th 0.66543 0.33457 0.00000 1.00000
  Tl1 Tl 0.83335 0.16664 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Tl3 Tl 0.17810 0.82190 0.50000 1.00000
  Tl4 Tl 0.48859 0.51142 0.50000 1.00000
  S1 S 0.64091 0.97425 0.79941 1.00000
  S2 S 0.02574 0.35908 0.20059 1.00000
  S3 S 0.88283 0.59467 0.78587 1.00000
  S4 S 0.26132 0.21616 0.78586 1.00000
  S5 S 0.40533 0.11717 0.21414 1.00000
  S6 S 0.78384 0.73868 0.21414 1.00000
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