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Tl3SnTe2

Alexandria ALEX

Alex-ID: agm005692822 · Space group: C2/m (#12)

Basic Information

Formula
Tl3SnTe2
Alex-ID
agm005692822
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.57
ų
Cell a
4.3593
Å
Cell b
9.1368
Å
Cell c
11.9683
Å
α angle
70.08
°
β angle
79.51
°
γ angle
76.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3SnTe2
Tl
6.00 · 50.0%
Sn
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-36.7995
eV
Raw total energy
-36.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1275
eV
DOS at Fermi level
3.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1644_spg12

Decomposition

SnTe Sn Tl2Te

Computed at

2023-08-25 04:30:33.995243

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: agm005692822).

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 agm005692822
data_agm005692822
_cell_length_a     4.35925
_cell_length_b     9.13676
_cell_length_c     11.96826
_cell_angle_alpha  70.08027
_cell_angle_beta   79.50689
_cell_angle_gamma  76.19869
_cell_volume       432.56737
_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 0.07772 0.05770 0.78687 1.00000
  Tl2 Tl 0.92228 0.94230 0.21313 1.00000
  Tl3 Tl 0.69565 0.71799 0.89070 1.00000
  Tl4 Tl 0.30435 0.28201 0.10930 1.00000
  Tl5 Tl 0.79065 0.84673 0.57198 1.00000
  Tl6 Tl 0.20935 0.15327 0.42802 1.00000
  Sn1 Sn 0.38477 0.52999 0.70048 1.00000
  Sn2 Sn 0.61523 0.47001 0.29952 1.00000
  Te1 Te 0.87564 0.35621 0.89252 1.00000
  Te2 Te 0.12436 0.64379 0.10748 1.00000
  Te3 Te 0.56841 0.26640 0.59677 1.00000
  Te4 Te 0.43159 0.73360 0.40323 1.00000
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