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Tl3(SnTe2)2

Alexandria ALEX

Alex-ID: agm005642003 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(SnTe2)2
Alex-ID
agm005642003
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
708.81
ų
Cell a
9.4687
Å
Cell b
9.2393
Å
Cell c
9.3820
Å
α angle
119.50
°
β angle
96.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(SnTe2)2
Tl
6.00 · 33.3%
Sn
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.2078
eV/atom
Corrected total energy
-59.0837
eV
Raw total energy
-59.0837
eV

Electronic Structure

Indirect band gap
0.0404
eV
Direct band gap
0.0930
eV
DOS at Fermi level
1.9029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

TlSn4Te5 Tl9SnTe6 Tl2SnTe3

Computed at

2023-06-28 22:12:34.584288

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: agm005642003).

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 agm005642003
data_agm005642003
_cell_length_a     9.46869
_cell_length_b     9.23927
_cell_length_c     9.38196
_cell_angle_alpha  119.49814
_cell_angle_beta   96.22492
_cell_angle_gamma  90.00001
_cell_volume       708.80928
_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 0.17785 0.80109 0.76036 1.00000
  Tl2 Tl 0.32215 0.04073 0.23964 1.00000
  Tl3 Tl 0.82215 0.19891 0.23964 1.00000
  Tl4 Tl 0.67785 0.95927 0.76036 1.00000
  Tl5 Tl 0.75000 0.48473 1.00000 1.00000
  Tl6 Tl 0.25000 0.51527 0.00000 1.00000
  Sn1 Sn 0.53230 0.54181 0.37401 1.00000
  Sn2 Sn 0.96770 0.16779 0.62599 1.00000
  Sn3 Sn 0.46770 0.45819 0.62599 1.00000
  Sn4 Sn 0.03230 0.83221 0.37401 1.00000
  Te1 Te 0.51027 0.74239 0.93511 1.00000
  Te2 Te 0.98973 0.80728 0.06489 1.00000
  Te3 Te 0.48973 0.25761 0.06489 1.00000
  Te4 Te 0.01027 0.19272 0.93511 1.00000
  Te5 Te 0.83917 0.63423 0.43811 1.00000
  Te6 Te 0.66083 0.19612 0.56189 1.00000
  Te7 Te 0.16083 0.36577 0.56189 1.00000
  Te8 Te 0.33917 0.80388 0.43811 1.00000
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