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Na2Ta2NbS6

Alexandria ALEX

Alex-ID: agm004586321 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Ta2NbS6
Alex-ID
agm004586321
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.72
ų
Cell a
6.0251
Å
Cell b
6.0251
Å
Cell c
7.3558
Å
α angle
96.69
°
β angle
96.69
°
γ angle
121.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ta2NbS6
Na
2.00 · 18.2%
Ta
2.00 · 18.2%
Nb
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-1.4701
eV/atom
Corrected total energy
-77.3487
eV
Raw total energy
-73.3680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4279
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na9(TaS2)14 Na5(NbS2)7

Computed at

2022-06-24 04:16:33.545429

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: agm004586321).

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 agm004586321
data_agm004586321
_cell_length_a     6.02508
_cell_length_b     6.02508
_cell_length_c     7.35584
_cell_angle_alpha  96.68515
_cell_angle_beta   96.68515
_cell_angle_gamma  121.26791
_cell_volume       221.71809
_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 0.82781 0.17219 0.00000 1.00000
  Na2 Na 0.17219 0.82781 0.00000 1.00000
  Ta1 Ta 0.36216 0.63784 0.50000 1.00000
  Ta2 Ta 0.63784 0.36216 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74020 0.74020 0.73396 1.00000
  S2 S 0.05524 0.40072 0.70339 1.00000
  S3 S 0.25980 0.25980 0.26604 1.00000
  S4 S 0.40072 0.05524 0.70339 1.00000
  S5 S 0.94476 0.59928 0.29661 1.00000
  S6 S 0.59928 0.94476 0.29661 1.00000
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