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Sr(TlS2)2

Alexandria ALEX

Alex-ID: agm096360746 · Space group: Amm2 (#38)

Basic Information

Formula
Sr(TlS2)2
Alex-ID
agm096360746
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
238.15
ų
Cell a
5.0716
Å
Cell b
5.7136
Å
Cell c
8.6985
Å
α angle
70.88
°
β angle
90.15
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TlS2)2
Sr
1.00 · 14.3%
Tl
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.0307
eV/atom
Corrected total energy
-30.1469
eV
Raw total energy
-27.4931
eV

Electronic Structure

Indirect band gap
0.7002
eV
Direct band gap
0.8018
eV
DOS at Fermi level
-0.0333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

Tl2S Tl2S5 SrS

Computed at

2025-04-11 13:56:56

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: agm096360746).

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 agm096360746
data_agm096360746
_cell_length_a     5.07155
_cell_length_b     5.71355
_cell_length_c     8.69853
_cell_angle_alpha  70.88494
_cell_angle_beta   90.14721
_cell_angle_gamma  89.96204
_cell_volume       238.15489
_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
  Sr1 Sr 0.78669 0.48758 0.09592 1.00000
  Tl1 Tl 0.28508 0.09691 0.87768 1.00000
  Tl2 Tl 0.28427 0.75989 0.55249 1.00000
  S1 S 0.78471 0.83958 0.76304 1.00000
  S2 S 0.28717 0.61064 0.22411 1.00000
  S3 S 0.78456 0.46850 0.76260 1.00000
  S4 S 0.28753 0.23691 0.22417 1.00000
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