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Tl6S3O

Alexandria ALEX

Alex-ID: agm003577832 · Space group: P2_1/m (#11)

Basic Information

Formula
Tl6S3O
Alex-ID
agm003577832
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
620.70
ų
Cell a
4.1828
Å
Cell b
10.9841
Å
Cell c
13.5097
Å
α angle
90.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6S3O
Tl
12.00 · 60.0%
S
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-0.5747
eV/atom
Corrected total energy
-74.5696
eV
Raw total energy
-69.1843
eV

Electronic Structure

Indirect band gap
0.3933
eV
Direct band gap
0.3933
eV
DOS at Fermi level
-0.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_722_spg11

Decomposition

Tl2SO4 Tl2S

Computed at

2022-04-01 00:45:14.003904

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: agm003577832).

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 agm003577832
data_agm003577832
_cell_length_a     4.18282
_cell_length_b     10.98414
_cell_length_c     13.50969
_cell_angle_alpha  90.13920
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.69607
_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 0.75000 0.48317 0.61561 1.00000
  Tl2 Tl 0.25000 0.51683 0.38439 1.00000
  Tl3 Tl 0.75000 0.85138 0.03063 1.00000
  Tl4 Tl 0.25000 0.14862 0.96937 1.00000
  Tl5 Tl 0.75000 0.39097 0.08710 1.00000
  Tl6 Tl 0.25000 0.60903 0.91290 1.00000
  Tl7 Tl 0.75000 0.87926 0.29418 1.00000
  Tl8 Tl 0.25000 0.12074 0.70582 1.00000
  Tl9 Tl 0.75000 0.13105 0.46964 1.00000
  Tl10 Tl 0.25000 0.86895 0.53036 1.00000
  Tl11 Tl 0.75000 0.83229 0.73185 1.00000
  Tl12 Tl 0.25000 0.16771 0.26815 1.00000
  S1 S 0.75000 0.50254 0.79700 1.00000
  S2 S 0.25000 0.49746 0.20300 1.00000
  S3 S 0.75000 0.63794 0.46267 1.00000
  S4 S 0.25000 0.36206 0.53733 1.00000
  S5 S 0.75000 0.09756 0.12019 1.00000
  S6 S 0.25000 0.90244 0.87981 1.00000
  O1 O 0.75000 0.02435 0.62022 1.00000
  O2 O 0.25000 0.97565 0.37978 1.00000
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