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Tl3Cr2SnS6

Alexandria ALEX

Alex-ID: agm004635275 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Cr2SnS6
Alex-ID
agm004635275
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.21
ų
Cell a
6.4553
Å
Cell b
6.4553
Å
Cell c
7.7146
Å
α angle
98.10
°
β angle
98.10
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cr2SnS6
Tl
3.00 · 25.0%
Cr
2.00 · 16.7%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.8427
eV/atom
Corrected total energy
-65.2254
eV
Raw total energy
-61.2447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
2.4651
Total magnetisation
5.3279
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Tl4SnS4 TlCr3S5 Tl2Sn2S3 SnS

Computed at

2022-06-30 00:18:51.408301

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: agm004635275).

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 agm004635275
data_agm004635275
_cell_length_a     6.45527
_cell_length_b     6.45527
_cell_length_c     7.71464
_cell_angle_alpha  98.09692
_cell_angle_beta   98.09692
_cell_angle_gamma  119.97468
_cell_volume       267.20627
_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 0.15965 0.84035 0.50000 1.00000
  Tl2 Tl 0.84035 0.15965 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33361 0.66639 0.00000 1.00000
  Cr2 Cr 0.66639 0.33361 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93974 0.57908 0.82194 1.00000
  S2 S 0.69798 0.69798 0.17280 1.00000
  S3 S 0.06026 0.42092 0.17806 1.00000
  S4 S 0.57908 0.93974 0.82194 1.00000
  S5 S 0.30202 0.30202 0.82720 1.00000
  S6 S 0.42092 0.06026 0.17806 1.00000
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