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Na3Sn(PbS3)2

Alexandria ALEX

Alex-ID: agm004635236 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sn(PbS3)2
Alex-ID
agm004635236
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.55
ų
Cell a
6.9966
Å
Cell b
6.9966
Å
Cell c
7.1611
Å
α angle
99.51
°
β angle
99.51
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sn(PbS3)2
Na
3.00 · 25.0%
Sn
1.00 · 8.3%
Pb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-1.0358
eV/atom
Corrected total energy
-52.5709
eV
Raw total energy
-48.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2S5 Na4SnS4 Na2SnS3 PbS

Computed at

2022-07-02 03:19:37.922679

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: agm004635236).

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 agm004635236
data_agm004635236
_cell_length_a     6.99664
_cell_length_b     6.99664
_cell_length_c     7.16109
_cell_angle_alpha  99.50890
_cell_angle_beta   99.50890
_cell_angle_gamma  119.99788
_cell_volume       286.54865
_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 0.16825 0.83175 0.50000 1.00000
  Na2 Na 0.83175 0.16825 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33340 0.66660 0.00000 1.00000
  Pb2 Pb 0.66660 0.33340 0.00000 1.00000
  S1 S 0.92173 0.62134 0.76653 1.00000
  S2 S 0.77882 0.77882 0.22740 1.00000
  S3 S 0.07827 0.37866 0.23347 1.00000
  S4 S 0.62134 0.92173 0.76653 1.00000
  S5 S 0.22118 0.22118 0.77260 1.00000
  S6 S 0.37866 0.07827 0.23347 1.00000
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