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TlSn2Te3

Alexandria ALEX

Alex-ID: agm005644658 · Space group: Immm (#71)

Basic Information

Formula
TlSn2Te3
Alex-ID
agm005644658
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.91
ų
Cell a
6.3246
Å
Cell b
7.9500
Å
Cell c
9.0534
Å
α angle
106.59
°
β angle
90.00
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSn2Te3
Tl
2.00 · 16.7%
Sn
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.2617
eV/atom
Corrected total energy
-42.7346
eV
Raw total energy
-42.7346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

TlSn4Te5 Tl2SnTe3

Computed at

2023-08-25 01:40:41.631980

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: agm005644658).

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 agm005644658
data_agm005644658
_cell_length_a     6.32456
_cell_length_b     7.95000
_cell_length_c     9.05337
_cell_angle_alpha  106.58813
_cell_angle_beta   90.00000
_cell_angle_gamma  113.43875
_cell_volume       396.91113
_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 0.00201 0.00000 0.25000 1.00000
  Tl2 Tl 0.99799 1.00000 0.75000 1.00000
  Sn1 Sn 0.33338 0.66702 0.41687 1.00000
  Sn2 Sn 0.33364 0.66702 0.91687 1.00000
  Sn3 Sn 0.66636 0.33298 0.08313 1.00000
  Sn4 Sn 0.66662 0.33298 0.58313 1.00000
  Te1 Te 0.49803 1.00000 0.75000 1.00000
  Te2 Te 0.50197 0.00000 0.25000 1.00000
  Te3 Te 0.82255 0.64509 0.91138 1.00000
  Te4 Te 0.17745 0.35491 0.58862 1.00000
  Te5 Te 0.82255 0.64509 0.41138 1.00000
  Te6 Te 0.17745 0.35491 0.08862 1.00000
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