Tl17Sn12

Alexandria ALEX

Alex-ID: agm007754906 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Tl17Sn12

Alex-ID

agm007754906

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

885.51

Å³

Cell a

10.4778

Cell b

10.4778

Cell c

10.4778

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl17Sn12

17.00 · 58.6%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.0025

eV/atom

Corrected total energy

-88.3322

Raw total energy

-88.3322

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.8736

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A12B17_0_spg217

Decomposition

Tl17Sn12

Computed at

2025-01-07 01:48:51

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: agm007754906).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007754906
data_agm007754906
_cell_length_a     10.47783
_cell_length_b     10.47783
_cell_length_c     10.47783
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       885.50794
_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 0.39762 0.68391 0.00000 1.00000
  Tl2 Tl 0.68391 0.39762 0.00000 1.00000
  Tl3 Tl 0.60238 0.60238 0.28629 1.00000
  Tl4 Tl 0.31609 0.31609 0.71371 1.00000
  Tl5 Tl 0.39762 0.00000 0.68391 1.00000
  Tl6 Tl 0.68391 0.00000 0.39762 1.00000
  Tl7 Tl 0.31609 0.71371 0.31609 1.00000
  Tl8 Tl 0.60238 0.28629 0.60238 1.00000
  Tl9 Tl 0.71371 0.31609 0.31609 1.00000
  Tl10 Tl 0.28629 0.60238 0.60238 1.00000
  Tl11 Tl 0.00000 0.68391 0.39762 1.00000
  Tl12 Tl 0.00000 0.39762 0.68391 1.00000
  Tl13 Tl 0.64324 0.00000 0.00000 1.00000
  Tl14 Tl 0.00000 0.64324 0.00000 1.00000
  Tl15 Tl 0.35676 0.35676 0.35676 1.00000
  Tl16 Tl 0.00000 0.00000 0.64324 1.00000
  Tl17 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.36351 0.18537 0.00000 1.00000
  Sn2 Sn 0.18537 0.36351 0.00000 1.00000
  Sn3 Sn 0.63649 0.63649 0.82186 1.00000
  Sn4 Sn 0.81463 0.81463 0.17814 1.00000
  Sn5 Sn 0.36351 0.00000 0.18537 1.00000
  Sn6 Sn 0.18537 0.00000 0.36351 1.00000
  Sn7 Sn 0.81463 0.17814 0.81463 1.00000
  Sn8 Sn 0.63649 0.82186 0.63649 1.00000
  Sn9 Sn 0.17814 0.81463 0.81463 1.00000
  Sn10 Sn 0.82186 0.63649 0.63649 1.00000
  Sn11 Sn 0.00000 0.18537 0.36351 1.00000
  Sn12 Sn 0.00000 0.36351 0.18537 1.00000

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