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NaTi5S8

Alexandria ALEX

Alex-ID: agm006114540 · Space group: C2/m (#12)

Basic Information

Formula
NaTi5S8
Alex-ID
agm006114540
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.24
ų
Cell a
3.4170
Å
Cell b
8.8688
Å
Cell c
8.9989
Å
α angle
105.03
°
β angle
100.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTi5S8
Na
1.00 · 7.1%
Ti
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.7749
eV/atom
Corrected total energy
-98.6614
eV
Raw total energy
-93.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4606
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Na3(TiS2)5 Na(TiS2)4 Ti3S4

Computed at

2023-08-11 05:03:17.851204

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: agm006114540).

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 agm006114540
data_agm006114540
_cell_length_a     3.41696
_cell_length_b     8.86879
_cell_length_c     8.99892
_cell_angle_alpha  105.02581
_cell_angle_beta   100.94425
_cell_angle_gamma  90.00000
_cell_volume       258.24271
_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 0.49830 0.49809 0.99660 1.00000
  Ti1 Ti 0.29185 0.64926 0.58370 1.00000
  Ti2 Ti 0.70834 0.35125 0.41667 1.00000
  Ti3 Ti 0.33930 0.01088 0.67860 1.00000
  Ti4 Ti 0.66090 0.98936 0.32181 1.00000
  Ti5 Ti 0.00020 0.99998 0.00040 1.00000
  S1 S 0.24274 0.16935 0.48547 1.00000
  S2 S 0.75751 0.83101 0.51502 1.00000
  S3 S 0.15909 0.49474 0.31817 1.00000
  S4 S 0.84119 0.50568 0.68238 1.00000
  S5 S 0.08476 0.81868 0.16952 1.00000
  S6 S 0.91558 0.18151 0.83116 1.00000
  S7 S 0.42317 0.83547 0.84635 1.00000
  S8 S 0.57708 0.16475 0.15416 1.00000
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