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Li2Sn3Se4

Alexandria ALEX

Alex-ID: agm005641977 · Space group: C2/c (#15)

Basic Information

Formula
Li2Sn3Se4
Alex-ID
agm005641977
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
466.66
ų
Cell a
6.5561
Å
Cell b
8.5900
Å
Cell c
8.5900
Å
α angle
76.23
°
β angle
84.74
°
γ angle
84.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sn3Se4
Li
4.00 · 22.2%
Sn
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.6162
eV/atom
Corrected total energy
-70.6896
eV
Raw total energy
-70.6896
eV

Electronic Structure

Indirect band gap
0.6237
eV
Direct band gap
0.8592
eV
DOS at Fermi level
-0.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_18_spg15

Decomposition

SnSe Li2Se

Computed at

2023-06-27 09:15:32.060216

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: agm005641977).

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 agm005641977
data_agm005641977
_cell_length_a     6.55607
_cell_length_b     8.59003
_cell_length_c     8.59003
_cell_angle_alpha  76.23176
_cell_angle_beta   84.73529
_cell_angle_gamma  84.73529
_cell_volume       466.65670
_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 0.60326 0.41978 0.15998 1.00000
  Li2 Li 0.89674 0.84002 0.58022 1.00000
  Li3 Li 0.39674 0.58022 0.84002 1.00000
  Li4 Li 0.10326 0.15998 0.41978 1.00000
  Sn1 Sn 0.08451 0.26631 0.98971 1.00000
  Sn2 Sn 0.41549 0.01029 0.73369 1.00000
  Sn3 Sn 0.91549 0.73369 0.01029 1.00000
  Sn4 Sn 0.58451 0.98971 0.26631 1.00000
  Sn5 Sn 0.75000 0.37514 0.62486 1.00000
  Sn6 Sn 0.25000 0.62486 0.37514 1.00000
  Se1 Se 0.52563 0.28073 0.93340 1.00000
  Se2 Se 0.97437 0.06660 0.71927 1.00000
  Se3 Se 0.47437 0.71927 0.06660 1.00000
  Se4 Se 0.02563 0.93340 0.28073 1.00000
  Se5 Se 0.97431 0.43594 0.23814 1.00000
  Se6 Se 0.52569 0.76186 0.56406 1.00000
  Se7 Se 0.02569 0.56406 0.76186 1.00000
  Se8 Se 0.47431 0.23814 0.43594 1.00000
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