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Na2SbS3

Alexandria ALEX

Alex-ID: agm005757766 · Space group: C2/m (#12)

Basic Information

Formula
Na2SbS3
Alex-ID
agm005757766
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.41
ų
Cell a
6.7701
Å
Cell b
6.7701
Å
Cell c
7.1493
Å
α angle
99.23
°
β angle
99.23
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SbS3
Na
4.00 · 33.3%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.0333
eV/atom
Corrected total energy
-50.6847
eV
Raw total energy
-46.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3558
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

NaS2 Na3SbS3 NaSbS2

Computed at

2023-08-22 20:34:18.757533

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: agm005757766).

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 agm005757766
data_agm005757766
_cell_length_a     6.77010
_cell_length_b     6.77008
_cell_length_c     7.14933
_cell_angle_alpha  99.22554
_cell_angle_beta   99.22523
_cell_angle_gamma  120.12109
_cell_volume       268.41409
_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 0.83336 0.16664 0.50000 1.00000
  Na2 Na 0.33333 0.66667 0.00000 1.00000
  Na3 Na 0.17078 0.82922 0.50000 1.00000
  Na4 Na 0.49591 0.50410 0.50000 1.00000
  Sb1 Sb 0.00089 0.99912 0.00000 1.00000
  Sb2 Sb 0.66577 0.33422 1.00000 1.00000
  S1 S 0.61290 0.94624 0.77029 1.00000
  S2 S 0.05376 0.38709 0.22971 1.00000
  S3 S 0.89909 0.59024 0.77287 1.00000
  S4 S 0.25689 0.23241 0.77286 1.00000
  S5 S 0.40976 0.10091 0.22713 1.00000
  S6 S 0.76759 0.74311 0.22714 1.00000
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