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Na2SnS

Alexandria ALEX

Alex-ID: agm005229686 · Space group: P-1 (#2)

Basic Information

Formula
Na2SnS
Alex-ID
agm005229686
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.20
ų
Cell a
6.2179
Å
Cell b
7.6578
Å
Cell c
10.1943
Å
α angle
67.64
°
β angle
90.98
°
γ angle
79.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnS
Na
8.00 · 50.0%
Sn
4.00 · 25.0%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.7503
eV/atom
Corrected total energy
-55.0787
eV
Raw total energy
-52.4249
eV

Electronic Structure

Indirect band gap
0.3735
eV
Direct band gap
0.3735
eV
DOS at Fermi level
0.3972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8722_spg2

Decomposition

Na2S Sn

Computed at

2023-05-07 12:13:05.941249

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: agm005229686).

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 agm005229686
data_agm005229686
_cell_length_a     6.21786
_cell_length_b     7.65776
_cell_length_c     10.19429
_cell_angle_alpha  67.63915
_cell_angle_beta   90.98310
_cell_angle_gamma  79.97830
_cell_volume       440.19551
_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 0.91202 0.03201 0.83223 1.00000
  Na2 Na 0.44998 0.89162 0.86651 1.00000
  Na3 Na 0.55002 0.10838 0.13349 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Na5 Na 0.03613 0.49318 0.33476 1.00000
  Na6 Na 0.08798 0.96799 0.16777 1.00000
  Na7 Na 0.00000 0.50000 0.00000 1.00000
  Na8 Na 0.96387 0.50682 0.66524 1.00000
  Sn1 Sn 0.51124 0.53361 0.21723 1.00000
  Sn2 Sn 0.50764 0.29214 0.54861 1.00000
  Sn3 Sn 0.49236 0.70786 0.45139 1.00000
  Sn4 Sn 0.48876 0.46639 0.78277 1.00000
  S1 S 0.84479 0.25659 0.24227 1.00000
  S2 S 0.77973 0.78640 0.09455 1.00000
  S3 S 0.15521 0.74341 0.75773 1.00000
  S4 S 0.22027 0.21360 0.90545 1.00000
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