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Tl5Sn

Alexandria ALEX

Alex-ID: agm003298622 · Space group: P-6m2 (#187)

Basic Information

Formula
Tl5Sn
Alex-ID
agm003298622
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
182.42
ų
Cell a
3.5603
Å
Cell b
3.5603
Å
Cell c
16.6174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Sn
Tl
5.00 · 83.3%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-15.7414
eV
Raw total energy
-15.7414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_18_spg187

Decomposition

Tl17Sn12 Tl

Computed at

2022-01-17 19:44:10.250476

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: agm003298622).

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 agm003298622
data_agm003298622
_cell_length_a     3.56030
_cell_length_b     3.56030
_cell_length_c     16.61735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.41717
_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 0.66667 0.33333 0.83779 1.00000
  Tl2 Tl 0.00000 0.00000 0.66632 1.00000
  Tl3 Tl 0.66667 0.33333 0.50000 1.00000
  Tl4 Tl 0.00000 0.00000 0.33368 1.00000
  Tl5 Tl 0.66667 0.33333 0.16221 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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