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LiTl3Sn

Alexandria ALEX

Alex-ID: agm070973663 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
LiTl3Sn
Alex-ID
agm070973663
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
707.40
ų
Cell a
8.9102
Å
Cell b
8.9102
Å
Cell c
8.9102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl3Sn
Li
4.00 · 20.0%
Tl
12.00 · 60.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3132
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-48.5136
eV
Raw total energy
-48.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
15.1617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4533_spg62

Decomposition

Tl LiSn

Computed at

2024-08-07 01:48:35.580430

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: agm070973663).

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 agm070973663
data_agm070973663
_cell_length_a     8.91020
_cell_length_b     8.91020
_cell_length_c     8.91020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       707.39523
_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
  Li1 Li 0.62500 0.62500 0.62500 1.00000
  Li2 Li 0.87500 0.37500 0.12500 1.00000
  Li3 Li 0.37500 0.12500 0.87500 1.00000
  Li4 Li 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.12500 0.36914 0.88086 1.00000
  Tl2 Tl 0.37500 0.63086 0.38086 1.00000
  Tl3 Tl 0.87500 0.86914 0.61914 1.00000
  Tl4 Tl 0.62500 0.13086 0.11914 1.00000
  Tl5 Tl 0.88086 0.12500 0.36914 1.00000
  Tl6 Tl 0.38086 0.37500 0.63086 1.00000
  Tl7 Tl 0.61914 0.87500 0.86914 1.00000
  Tl8 Tl 0.11914 0.62500 0.13086 1.00000
  Tl9 Tl 0.36914 0.88086 0.12500 1.00000
  Tl10 Tl 0.63086 0.38086 0.37500 1.00000
  Tl11 Tl 0.86914 0.61914 0.87500 1.00000
  Tl12 Tl 0.13086 0.11914 0.62500 1.00000
  Sn1 Sn 0.12500 0.12500 0.12500 1.00000
  Sn2 Sn 0.37500 0.87500 0.62500 1.00000
  Sn3 Sn 0.87500 0.62500 0.37500 1.00000
  Sn4 Sn 0.62500 0.37500 0.87500 1.00000
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