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Na2SbS6

Alexandria ALEX

Alex-ID: agm097660754 · Space group: P1 (#1)

Basic Information

Formula
Na2SbS6
Alex-ID
agm097660754
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.27
ų
Cell a
4.4729
Å
Cell b
6.5591
Å
Cell c
9.2945
Å
α angle
92.24
°
β angle
116.53
°
γ angle
92.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SbS6
Na
2.00 · 22.2%
Sb
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.8559
eV/atom
Corrected total energy
-39.2286
eV
Raw total energy
-35.2478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

NaS6 Na2S5 NaSbS2

Computed at

2025-04-07 02:30:13

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: agm097660754).

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 agm097660754
data_agm097660754
_cell_length_a     4.47294
_cell_length_b     6.55913
_cell_length_c     9.29448
_cell_angle_alpha  92.24046
_cell_angle_beta   116.52786
_cell_angle_gamma  92.34672
_cell_volume       243.27028
_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 0.54564 0.01233 0.93619 1.00000
  Na2 Na 0.06017 0.01277 0.43331 1.00000
  Sb1 Sb 0.42123 0.46640 0.23993 1.00000
  S1 S 0.19316 0.61706 0.96732 1.00000
  S2 S 0.85072 0.28677 0.63757 1.00000
  S3 S 0.02816 0.57567 0.35040 1.00000
  S4 S 0.29125 0.42899 0.80950 1.00000
  S5 S 0.33990 0.10772 0.18851 1.00000
  S6 S 0.76977 0.99230 0.68726 1.00000
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