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Ba2Tl3SnS6

Alexandria ALEX

Alex-ID: agm004635276 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl3SnS6
Alex-ID
agm004635276
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.98
ų
Cell a
7.7602
Å
Cell b
7.7602
Å
Cell c
7.5041
Å
α angle
101.05
°
β angle
101.05
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl3SnS6
Ba
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-1.1942
eV/atom
Corrected total energy
-54.0420
eV
Raw total energy
-50.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

BaS2 Ba2SnS4 Tl4SnS4 Ba(TlS)2

Computed at

2022-06-30 04:38:28.070125

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: agm004635276).

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 agm004635276
data_agm004635276
_cell_length_a     7.76017
_cell_length_b     7.76017
_cell_length_c     7.50410
_cell_angle_alpha  101.05465
_cell_angle_beta   101.05465
_cell_angle_gamma  121.37969
_cell_volume       354.97590
_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
  Ba1 Ba 0.33446 0.66554 0.00000 1.00000
  Ba2 Ba 0.66554 0.33446 0.00000 1.00000
  Tl1 Tl 0.15921 0.84079 0.50000 1.00000
  Tl2 Tl 0.84079 0.15921 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91699 0.64474 0.78452 1.00000
  S2 S 0.78989 0.78989 0.22429 1.00000
  S3 S 0.08301 0.35526 0.21548 1.00000
  S4 S 0.64474 0.91699 0.78452 1.00000
  S5 S 0.21011 0.21011 0.77571 1.00000
  S6 S 0.35526 0.08301 0.21548 1.00000
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