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Na2In2SnS6

Alexandria ALEX

Alex-ID: agm033802780 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Na2In2SnS6
Alex-ID
agm033802780
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
613.04
ų
Cell a
7.4718
Å
Cell b
7.4718
Å
Cell c
12.7064
Å
α angle
73.93
°
β angle
73.93
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In2SnS6
Na
4.00 · 18.2%
In
4.00 · 18.2%
Sn
2.00 · 9.1%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-97.8128
eV
Raw total energy
-89.8512
eV

Electronic Structure

Indirect band gap
1.9866
eV
Direct band gap
1.9866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_64_spg9

Decomposition

Na3In3SnS8 SnS2

Computed at

2024-11-07 23:41:53.052884

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: agm033802780).

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 agm033802780
data_agm033802780
_cell_length_a     7.47179
_cell_length_b     7.47179
_cell_length_c     12.70644
_cell_angle_alpha  73.92888
_cell_angle_beta   73.92888
_cell_angle_gamma  66.30603
_cell_volume       613.03564
_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
  Na1 Na 0.93172 0.50138 0.33192 1.00000
  Na2 Na 0.50138 0.93172 0.83192 1.00000
  Na3 Na 0.06884 0.92006 0.50778 1.00000
  Na4 Na 0.92006 0.06884 0.00778 1.00000
  In1 In 0.61194 0.46018 0.68964 1.00000
  In2 In 0.46018 0.61194 0.18964 1.00000
  In3 In 0.29396 0.42001 0.99642 1.00000
  In4 In 0.42001 0.29396 0.49642 1.00000
  Sn1 Sn 0.06375 0.51088 0.75204 1.00000
  Sn2 Sn 0.51088 0.06375 0.25204 1.00000
  S1 S 0.73686 0.29624 0.52460 1.00000
  S2 S 0.29624 0.73686 0.02460 1.00000
  S3 S 0.60269 0.23021 0.87592 1.00000
  S4 S 0.23021 0.60269 0.37592 1.00000
  S5 S 0.26563 0.71621 0.69763 1.00000
  S6 S 0.71621 0.26563 0.19763 1.00000
  S7 S 0.21963 0.20303 0.68579 1.00000
  S8 S 0.20303 0.21963 0.18579 1.00000
  S9 S 0.77438 0.71058 0.66742 1.00000
  S10 S 0.71058 0.77438 0.16742 1.00000
  S11 S 0.97369 0.45386 0.95099 1.00000
  S12 S 0.45386 0.97369 0.45099 1.00000
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