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Ba2Tl2S3

Alexandria ALEX

Alex-ID: agm003308564 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl2S3
Alex-ID
agm003308564
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.28
ų
Cell a
4.5141
Å
Cell b
6.5927
Å
Cell c
9.9575
Å
α angle
127.20
°
β angle
103.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl2S3
Ba
2.00 · 28.6%
Tl
2.00 · 28.6%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-1.5417
eV/atom
Corrected total energy
-31.7519
eV
Raw total energy
-29.7616
eV

Electronic Structure

Indirect band gap
1.4810
eV
Direct band gap
1.6140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_447_spg12

Decomposition

Ba(TlS)2 BaS

Computed at

2022-02-04 15:23:22.507883

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: agm003308564).

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 agm003308564
data_agm003308564
_cell_length_a     4.51407
_cell_length_b     6.59265
_cell_length_c     9.95754
_cell_angle_alpha  127.20123
_cell_angle_beta   103.10086
_cell_angle_gamma  90.00000
_cell_volume       226.27559
_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 0.64278 0.61109 0.28557 1.00000
  Ba2 Ba 0.35722 0.38891 0.71443 1.00000
  Tl1 Tl 0.89988 0.93590 0.79976 1.00000
  Tl2 Tl 0.10012 0.06410 0.20024 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.28630 0.81953 0.57261 1.00000
  S3 S 0.71370 0.18047 0.42739 1.00000
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