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Sr2TlSnS4

Alexandria ALEX

Alex-ID: agm004869342 · Space group: Imma (#74)

Basic Information

Formula
Sr2TlSnS4
Alex-ID
agm004869342
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
432.68
ų
Cell a
8.4911
Å
Cell b
8.4911
Å
Cell c
8.5028
Å
α angle
120.04
°
β angle
120.04
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlSnS4
Sr
4.00 · 25.0%
Tl
2.00 · 12.5%
Sn
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-1.4716
eV/atom
Corrected total energy
-76.0615
eV
Raw total energy
-70.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.6784
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Tl4SnS4 Sr2SnS4 SrSnS2 SrS

Computed at

2023-02-08 03:30:11.611813

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: agm004869342).

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 agm004869342
data_agm004869342
_cell_length_a     8.49108
_cell_length_b     8.49107
_cell_length_c     8.50278
_cell_angle_alpha  120.04461
_cell_angle_beta   120.04461
_cell_angle_gamma  90.05786
_cell_volume       432.67659
_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 0.50000 0.00001 0.00002 1.00000
  Sr2 Sr 0.49999 0.00000 0.49998 1.00000
  Sr3 Sr 0.00001 0.00000 0.50001 1.00000
  Sr4 Sr 0.50000 0.49998 0.99999 1.00000
  Tl1 Tl 0.00001 0.49999 0.00003 1.00000
  Tl2 Tl 0.00001 0.49999 0.49997 1.00000
  Sn1 Sn 0.49999 0.50004 0.50002 1.00000
  Sn2 Sn 0.99996 1.00000 0.99997 1.00000
  S1 S 0.25164 0.75482 0.00326 1.00000
  S2 S 0.74518 0.24837 0.49674 1.00000
  S3 S 0.25491 0.75170 0.50334 1.00000
  S4 S 0.74830 0.24509 0.99666 1.00000
  S5 S 0.74750 0.75247 0.99792 1.00000
  S6 S 0.74753 0.75250 0.50208 1.00000
  S7 S 0.25247 0.24751 0.49792 1.00000
  S8 S 0.25249 0.24753 0.00208 1.00000
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