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Na2Ti2AlS6

Alexandria ALEX

Alex-ID: agm004580385 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Ti2AlS6
Alex-ID
agm004580385
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.55
ų
Cell a
6.1201
Å
Cell b
6.1201
Å
Cell c
7.1021
Å
α angle
98.44
°
β angle
98.44
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti2AlS6
Na
2.00 · 18.2%
Ti
2.00 · 18.2%
Al
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.6307
eV/atom
Corrected total energy
-64.8755
eV
Raw total energy
-60.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
4.6257
Total magnetisation
0.5746
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(TiS2)4 Na3(TiS2)5 NaAlS2

Computed at

2022-06-24 03:49:48.527737

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: agm004580385).

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 agm004580385
data_agm004580385
_cell_length_a     6.12011
_cell_length_b     6.12011
_cell_length_c     7.10213
_cell_angle_alpha  98.43612
_cell_angle_beta   98.43612
_cell_angle_gamma  120.26914
_cell_volume       219.55200
_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 0.83320 0.16680 0.00000 1.00000
  Na2 Na 0.16680 0.83320 0.00000 1.00000
  Ti1 Ti 0.33082 0.66918 0.50000 1.00000
  Ti2 Ti 0.66918 0.33082 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74182 0.74182 0.69888 1.00000
  S2 S 0.07020 0.39843 0.70374 1.00000
  S3 S 0.25818 0.25818 0.30112 1.00000
  S4 S 0.39843 0.07020 0.70374 1.00000
  S5 S 0.92980 0.60157 0.29626 1.00000
  S6 S 0.60157 0.92980 0.29626 1.00000
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