Navigation

HEAS Data Platform · Materials Science Database

NaNb2S4Cl10O

Alexandria ALEX

Alex-ID: agm010218974 · Space group: P1 (#1)

Basic Information

Formula
NaNb2S4Cl10O
Alex-ID
agm010218974
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
556.01
ų
Cell a
7.2766
Å
Cell b
8.7803
Å
Cell c
10.4928
Å
α angle
78.10
°
β angle
72.97
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2S4Cl10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
S
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.5619
eV/atom
Corrected total energy
-83.5789
eV
Raw total energy
-80.2228
eV

Electronic Structure

Indirect band gap
0.1364
eV
Direct band gap
0.1612
eV
DOS at Fermi level
3.3512
Total magnetisation
1.1585
μB

Additional Information

Prototype ID

ABC2D4E10_68_spg1

Decomposition

NaNbCl6 NbCl3O S8O NbCl5

Computed at

2025-02-01 17:17:58

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: agm010218974).

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 agm010218974
data_agm010218974
_cell_length_a     7.27657
_cell_length_b     8.78031
_cell_length_c     10.49278
_cell_angle_alpha  78.09611
_cell_angle_beta   72.97429
_cell_angle_gamma  60.43588
_cell_volume       556.01056
_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 0.09993 0.52271 0.41934 1.00000
  Nb1 Nb 0.41379 0.40418 0.67121 1.00000
  Nb2 Nb 0.60126 0.57299 0.31157 1.00000
  S1 S 0.85981 0.96421 0.92235 1.00000
  S2 S 0.13815 0.01524 0.04542 1.00000
  S3 S 0.01552 0.11986 0.87410 1.00000
  S4 S 0.98013 0.86105 0.09451 1.00000
  Cl1 Cl 0.29567 0.28772 0.89047 1.00000
  Cl2 Cl 0.48713 0.58452 0.76152 1.00000
  Cl3 Cl 0.77944 0.17006 0.65860 1.00000
  Cl4 Cl 0.05090 0.62878 0.67097 1.00000
  Cl5 Cl 0.66711 0.76697 0.40125 1.00000
  Cl6 Cl 0.34263 0.21884 0.57161 1.00000
  Cl7 Cl 0.96624 0.34931 0.29758 1.00000
  Cl8 Cl 0.22527 0.80320 0.31989 1.00000
  Cl9 Cl 0.52140 0.39497 0.21585 1.00000
  Cl10 Cl 0.70527 0.69619 0.08641 1.00000
  O1 O 0.50749 0.48922 0.48735 1.00000
Get direct link