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NaSnSCl

Alexandria ALEX

Alex-ID: agm005181075 · Space group: Cm (#8)

Basic Information

Formula
NaSnSCl
Alex-ID
agm005181075
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.81
ų
Cell a
4.0816
Å
Cell b
4.0816
Å
Cell c
10.1078
Å
α angle
66.73
°
β angle
126.60
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnSCl
Na
1.00 · 25.0%
Sn
1.00 · 25.0%
S
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-1.3048
eV/atom
Corrected total energy
-15.9225
eV
Raw total energy
-15.2590
eV

Electronic Structure

Indirect band gap
2.0162
eV
Direct band gap
2.4419
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_122_spg160

Decomposition

SnS NaCl

Computed at

2022-08-07 15:18:31.191254

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: agm005181075).

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 agm005181075
data_agm005181075
_cell_length_a     4.08161
_cell_length_b     4.08161
_cell_length_c     10.10779
_cell_angle_alpha  66.73102
_cell_angle_beta   126.59760
_cell_angle_gamma  120.12477
_cell_volume       115.81274
_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 0.68340 0.72992 0.41331 1.00000
  Sn1 Sn 0.64936 0.24466 0.89402 1.00000
  S1 S 0.20794 0.85707 0.06501 1.00000
  Cl1 Cl 0.54507 0.01602 0.56109 1.00000
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