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Na2Ti2CoS6

Alexandria ALEX

Alex-ID: agm004580377 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Ti2CoS6
Alex-ID
agm004580377
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.42
ų
Cell a
5.9654
Å
Cell b
5.9654
Å
Cell c
7.1089
Å
α angle
98.31
°
β angle
98.31
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ti2CoS6
Na
2.00 · 18.2%
Ti
2.00 · 18.2%
Co
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.4430
eV/atom
Corrected total energy
-66.1893
eV
Raw total energy
-62.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
4.5312
Total magnetisation
1.0739
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2TiS3 Co3S4 Na(TiS2)4 Co9S8

Computed at

2022-06-24 04:30:55.239298

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: agm004580377).

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 agm004580377
data_agm004580377
_cell_length_a     5.96542
_cell_length_b     5.96542
_cell_length_c     7.10887
_cell_angle_alpha  98.31017
_cell_angle_beta   98.31017
_cell_angle_gamma  119.71202
_cell_volume       210.42174
_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 0.83182 0.16818 0.00000 1.00000
  Na2 Na 0.16818 0.83182 0.00000 1.00000
  Ti1 Ti 0.32962 0.67038 0.50000 1.00000
  Ti2 Ti 0.67038 0.32962 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74938 0.74938 0.69567 1.00000
  S2 S 0.07389 0.39087 0.70141 1.00000
  S3 S 0.25062 0.25062 0.30433 1.00000
  S4 S 0.39087 0.07389 0.70141 1.00000
  S5 S 0.92611 0.60913 0.29859 1.00000
  S6 S 0.60913 0.92611 0.29859 1.00000
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