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Na(TeS3)2

Alexandria ALEX

Alex-ID: agm005669592 · Space group: P1 (#1)

Basic Information

Formula
Na(TeS3)2
Alex-ID
agm005669592
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.77
ų
Cell a
5.0536
Å
Cell b
8.3102
Å
Cell c
9.4571
Å
α angle
135.40
°
β angle
82.70
°
γ angle
89.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TeS3)2
Na
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.4876
eV/atom
Corrected total energy
-36.7559
eV
Raw total energy
-32.7751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2936_spg1

Decomposition

NaS6 TeS2 Na2TeS3

Computed at

2023-07-08 21:39:58.743569

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: agm005669592).

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 agm005669592
data_agm005669592
_cell_length_a     5.05359
_cell_length_b     8.31017
_cell_length_c     9.45707
_cell_angle_alpha  135.39748
_cell_angle_beta   82.70401
_cell_angle_gamma  89.46188
_cell_volume       273.76687
_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 0.03712 0.17879 0.21395 1.00000
  Te1 Te 0.39599 0.41338 0.59215 1.00000
  Te2 Te 0.59222 0.57941 0.17791 1.00000
  S1 S 0.77816 0.00298 0.41209 1.00000
  S2 S 0.00109 0.31530 0.89676 1.00000
  S3 S 0.74096 0.64049 0.61974 1.00000
  S4 S 0.30110 0.24542 0.97687 1.00000
  S5 S 0.17859 0.91617 0.29229 1.00000
  S6 S 0.97477 0.70806 0.81819 1.00000
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