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Na2Ti(SbS3)2

Alexandria ALEX

Alex-ID: agm004580374 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ti(SbS3)2
Alex-ID
agm004580374
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.46
ų
Cell a
6.6227
Å
Cell b
6.6227
Å
Cell c
7.1219
Å
α angle
99.61
°
β angle
99.61
°
γ angle
118.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti(SbS3)2
Na
2.00 · 18.2%
Ti
1.00 · 9.1%
Sb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.1918
eV/atom
Corrected total energy
-56.6526
eV
Raw total energy
-52.6718
eV

Electronic Structure

Indirect band gap
0.6247
eV
Direct band gap
0.6973
eV
DOS at Fermi level
-0.2596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(TiS2)4 TiS3 Sb2S3 NaSbS2

Computed at

2022-06-24 04:25:29.643220

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: agm004580374).

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 agm004580374
data_agm004580374
_cell_length_a     6.62272
_cell_length_b     6.62272
_cell_length_c     7.12187
_cell_angle_alpha  99.60810
_cell_angle_beta   99.60810
_cell_angle_gamma  118.84817
_cell_volume       258.45554
_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 0.82777 0.17223 0.00000 1.00000
  Na2 Na 0.17223 0.82777 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33138 0.66862 0.50000 1.00000
  Sb2 Sb 0.66862 0.33138 0.50000 1.00000
  S1 S 0.77712 0.77712 0.71052 1.00000
  S2 S 0.07205 0.38249 0.71308 1.00000
  S3 S 0.22288 0.22288 0.28948 1.00000
  S4 S 0.38249 0.07205 0.71308 1.00000
  S5 S 0.92795 0.61751 0.28692 1.00000
  S6 S 0.61751 0.92795 0.28692 1.00000
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