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LiTl2SnSe4

Alexandria ALEX

Alex-ID: agm004786232 · Space group: I-4 (#82)

Basic Information

Formula
LiTl2SnSe4
Alex-ID
agm004786232
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
242.93
ų
Cell a
7.4119
Å
Cell b
7.4116
Å
Cell c
6.8594
Å
α angle
122.72
°
β angle
122.74
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2SnSe4
Li
1.00 · 12.5%
Tl
2.00 · 25.0%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.4721
eV/atom
Corrected total energy
-28.3882
eV
Raw total energy
-28.3882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9556
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Tl2SnSe3 Li2Se Se

Computed at

2022-07-17 01:10:31.514235

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: agm004786232).

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 agm004786232
data_agm004786232
_cell_length_a     7.41189
_cell_length_b     7.41163
_cell_length_c     6.85943
_cell_angle_alpha  122.72358
_cell_angle_beta   122.73935
_cell_angle_gamma  89.96561
_cell_volume       242.93230
_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 0.98605 0.48608 0.97242 1.00000
  Tl1 Tl 0.48615 0.98606 0.97239 1.00000
  Tl2 Tl 0.23594 0.23585 0.47173 1.00000
  Sn1 Sn 0.73592 0.73596 0.47173 1.00000
  Se1 Se 0.70558 0.66683 0.78269 1.00000
  Se2 Se 0.80480 0.39435 0.16051 1.00000
  Se3 Se 0.35543 0.76589 0.16024 1.00000
  Se4 Se 0.07718 0.11604 0.78240 1.00000
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