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Tl2Sn

Alexandria ALEX

Alex-ID: agm010129409 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Sn
Alex-ID
agm010129409
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.59
ų
Cell a
6.1617
Å
Cell b
6.1617
Å
Cell c
7.2227
Å
α angle
68.35
°
β angle
111.65
°
γ angle
134.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn
Tl
4.00 · 66.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-17.3636
eV
Raw total energy
-17.3636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
1.9190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_586_spg72

Decomposition

Tl17Sn12 Tl

Computed at

2025-04-15 22:26:50

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: agm010129409).

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 agm010129409
data_agm010129409
_cell_length_a     6.16167
_cell_length_b     6.16167
_cell_length_c     7.22271
_cell_angle_alpha  68.34956
_cell_angle_beta   111.65044
_cell_angle_gamma  134.04264
_cell_volume       180.59455
_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 0.16208 0.83792 0.33243 1.00000
  Tl2 Tl 0.83792 0.16208 0.66757 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.18074 0.81926 0.85477 1.00000
  Sn2 Sn 0.81926 0.18074 0.14523 1.00000
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