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Tl2H6S

Alexandria ALEX

Alex-ID: agm005775729 · Space group: C2/m (#12)

Basic Information

Formula
Tl2H6S
Alex-ID
agm005775729
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.57
ų
Cell a
4.7845
Å
Cell b
6.5799
Å
Cell c
6.5784
Å
α angle
125.04
°
β angle
96.80
°
γ angle
97.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H6S
Tl
2.00 · 22.2%
H
6.00 · 66.7%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.0211
eV/atom
Corrected total energy
-28.4886
eV
Raw total energy
-27.8251
eV

Electronic Structure

Indirect band gap
1.2669
eV
Direct band gap
1.3604
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2585_spg12

Decomposition

TlH3S TlH3

Computed at

2023-07-07 10:08:56.060337

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: agm005775729).

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 agm005775729
data_agm005775729
_cell_length_a     4.78446
_cell_length_b     6.57993
_cell_length_c     6.57835
_cell_angle_alpha  125.04055
_cell_angle_beta   96.80324
_cell_angle_gamma  97.15632
_cell_volume       163.57242
_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 0.49873 0.84335 0.15498 1.00000
  Tl2 Tl 0.50127 0.15665 0.84502 1.00000
  H1 H 0.02430 0.56837 0.33125 1.00000
  H2 H 0.97570 0.43163 0.66875 1.00000
  H3 H 0.66876 0.82158 0.82074 1.00000
  H4 H 0.02661 0.32863 0.55705 1.00000
  H5 H 0.97339 0.67137 0.44295 1.00000
  H6 H 0.33124 0.17842 0.17926 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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