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NaNbS6

Alexandria ALEX

Alex-ID: agm005273601 · Space group: Cc (#9)

Basic Information

Formula
NaNbS6
Alex-ID
agm005273601
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
360.13
ų
Cell a
7.5667
Å
Cell b
7.5667
Å
Cell c
7.2692
Å
α angle
86.19
°
β angle
86.19
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbS6
Na
2.00 · 12.5%
Nb
2.00 · 12.5%
S
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1388
eV/atom
Corrected total energy
-90.5286
eV
Raw total energy
-82.5670
eV

Electronic Structure

Indirect band gap
1.6915
eV
Direct band gap
1.7346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_170_spg9

Decomposition

NaNbS6

Computed at

2022-12-12 11:02:41.058255

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: agm005273601).

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 agm005273601
data_agm005273601
_cell_length_a     7.56672
_cell_length_b     7.56672
_cell_length_c     7.26916
_cell_angle_alpha  86.18680
_cell_angle_beta   86.18680
_cell_angle_gamma  119.20757
_cell_volume       360.12985
_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 0.66332 0.32400 0.99215 1.00000
  Na2 Na 0.32400 0.66332 0.49215 1.00000
  Nb1 Nb 0.99054 0.01896 0.74244 1.00000
  Nb2 Nb 0.01896 0.99054 0.24244 1.00000
  S1 S 0.96719 0.23610 0.47456 1.00000
  S2 S 0.23610 0.96719 0.97456 1.00000
  S3 S 0.29637 0.35752 0.79549 1.00000
  S4 S 0.35752 0.29637 0.29549 1.00000
  S5 S 0.04471 0.26163 0.98677 1.00000
  S6 S 0.26163 0.04471 0.48677 1.00000
  S7 S 0.70989 0.09533 0.66476 1.00000
  S8 S 0.09533 0.70989 0.16476 1.00000
  S9 S 0.94637 0.67162 0.71354 1.00000
  S10 S 0.67162 0.94637 0.21354 1.00000
  S11 S 0.78215 0.73175 0.52766 1.00000
  S12 S 0.73175 0.78215 0.02766 1.00000
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