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TlCdSnS3

Alexandria ALEX

Alex-ID: agm005032811 · Space group: P2_1/m (#11)

Basic Information

Formula
TlCdSnS3
Alex-ID
agm005032811
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
358.24
ų
Cell a
3.9051
Å
Cell b
9.2290
Å
Cell c
10.0124
Å
α angle
96.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCdSnS3
Tl
2.00 · 16.7%
Cd
2.00 · 16.7%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.7028
eV/atom
Corrected total energy
-47.7836
eV
Raw total energy
-43.8029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_380_spg11

Decomposition

Tl(SnS2)4 Tl4SnS4 CdS SnS

Computed at

2022-07-07 08:18:58.454738

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: agm005032811).

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 agm005032811
data_agm005032811
_cell_length_a     3.90510
_cell_length_b     9.22895
_cell_length_c     10.01244
_cell_angle_alpha  96.89936
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.23545
_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 0.25000 0.15551 0.20367 1.00000
  Tl2 Tl 0.75000 0.84449 0.79633 1.00000
  Cd1 Cd 0.25000 0.11396 0.59558 1.00000
  Cd2 Cd 0.75000 0.88604 0.40442 1.00000
  Sn1 Sn 0.25000 0.63102 0.12466 1.00000
  Sn2 Sn 0.75000 0.36898 0.87534 1.00000
  S1 S 0.75000 0.83357 0.14832 1.00000
  S2 S 0.25000 0.16643 0.85168 1.00000
  S3 S 0.25000 0.82050 0.54902 1.00000
  S4 S 0.75000 0.17950 0.45098 1.00000
  S5 S 0.75000 0.41540 0.13173 1.00000
  S6 S 0.25000 0.58460 0.86827 1.00000
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