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BaLi2SnS4

Alexandria ALEX

Alex-ID: agm004774005 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaLi2SnS4
Alex-ID
agm004774005
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
377.21
ų
Cell a
8.2998
Å
Cell b
8.2998
Å
Cell c
8.0554
Å
α angle
120.94
°
β angle
120.94
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2SnS4
Ba
2.00 · 12.5%
Li
4.00 · 25.0%
Sn
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-1.3351
eV/atom
Corrected total energy
-73.8871
eV
Raw total energy
-68.5794
eV

Electronic Structure

Indirect band gap
0.3470
eV
Direct band gap
0.3470
eV
DOS at Fermi level
-0.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

BaLi2SnS4

Computed at

2022-07-16 21:24:53.066018

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: agm004774005).

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 agm004774005
data_agm004774005
_cell_length_a     8.29977
_cell_length_b     8.29977
_cell_length_c     8.05540
_cell_angle_alpha  120.94216
_cell_angle_beta   120.94224
_cell_angle_gamma  90.96329
_cell_volume       377.20519
_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
  Ba1 Ba 0.00000 0.50000 0.00001 1.00000
  Ba2 Ba 1.00000 0.50000 0.49999 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  S1 S 0.24401 0.82208 0.04438 1.00000
  S2 S 0.67792 0.25599 0.45562 1.00000
  S3 S 0.32208 0.74400 0.54438 1.00000
  S4 S 0.75600 0.17792 0.95562 1.00000
  S5 S 0.77323 0.79308 0.02758 1.00000
  S6 S 0.70692 0.72677 0.47242 1.00000
  S7 S 0.29308 0.27323 0.52758 1.00000
  S8 S 0.22677 0.20692 0.97242 1.00000
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