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Ca2Tl3SnS6

Alexandria ALEX

Alex-ID: agm004635273 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tl3SnS6
Alex-ID
agm004635273
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.23
ų
Cell a
7.0855
Å
Cell b
7.0855
Å
Cell c
7.4862
Å
α angle
99.44
°
β angle
99.44
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tl3SnS6
Ca
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.2265
eV/atom
Corrected total energy
-54.5889
eV
Raw total energy
-50.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl2S5 Tl4SnS4 Ca2SnS4 CaS

Computed at

2022-06-29 23:12:41.304863

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: agm004635273).

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 agm004635273
data_agm004635273
_cell_length_a     7.08546
_cell_length_b     7.08546
_cell_length_c     7.48624
_cell_angle_alpha  99.43775
_cell_angle_beta   99.43776
_cell_angle_gamma  120.06880
_cell_volume       307.23146
_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
  Ca1 Ca 0.33575 0.66425 0.00000 1.00000
  Ca2 Ca 0.66425 0.33575 0.00000 1.00000
  Tl1 Tl 0.17048 0.82952 0.50000 1.00000
  Tl2 Tl 0.82952 0.17048 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92984 0.62352 0.79786 1.00000
  S2 S 0.76311 0.76311 0.21442 1.00000
  S3 S 0.07016 0.37648 0.20214 1.00000
  S4 S 0.62352 0.92984 0.79786 1.00000
  S5 S 0.23689 0.23689 0.78558 1.00000
  S6 S 0.37648 0.07016 0.20214 1.00000
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