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Tl2Sn2Te5

Alexandria ALEX

Alex-ID: agm010025932 · Space group: C2 (#5)

Basic Information

Formula
Tl2Sn2Te5
Alex-ID
agm010025932
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
671.79
ų
Cell a
9.7318
Å
Cell b
9.7318
Å
Cell c
9.7034
Å
α angle
88.02
°
β angle
88.02
°
γ angle
47.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn2Te5
Tl
4.00 · 22.2%
Sn
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-59.9063
eV
Raw total energy
-59.9063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.3604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

TlSn4Te5 Tl2SnTe3 Te

Computed at

2024-04-06 14:59:26

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: agm010025932).

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 agm010025932
data_agm010025932
_cell_length_a     9.73182
_cell_length_b     9.73182
_cell_length_c     9.70338
_cell_angle_alpha  88.01729
_cell_angle_beta   88.01729
_cell_angle_gamma  47.01447
_cell_volume       671.78713
_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 0.14879 0.70386 0.25101 1.00000
  Tl2 Tl 0.63196 0.25597 0.79962 1.00000
  Tl3 Tl 0.74403 0.36804 0.20038 1.00000
  Tl4 Tl 0.29614 0.85121 0.74899 1.00000
  Sn1 Sn 0.78815 0.69992 0.99687 1.00000
  Sn2 Sn 0.24424 0.23448 0.52350 1.00000
  Sn3 Sn 0.76552 0.75576 0.47650 1.00000
  Sn4 Sn 0.30008 0.21185 0.00313 1.00000
  Te1 Te 0.02254 0.44869 0.24861 1.00000
  Te2 Te 0.55131 0.97746 0.75139 1.00000
  Te3 Te 0.66175 0.06354 0.13964 1.00000
  Te4 Te 0.51225 0.26136 0.39998 1.00000
  Te5 Te 0.18153 0.57978 0.60745 1.00000
  Te6 Te 0.17565 0.59630 0.90452 1.00000
  Te7 Te 0.42022 0.81847 0.39255 1.00000
  Te8 Te 0.40370 0.82435 0.09548 1.00000
  Te9 Te 0.93646 0.33825 0.86036 1.00000
  Te10 Te 0.73864 0.48775 0.60002 1.00000
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