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TiNb2(InS3)2

Alexandria ALEX

Alex-ID: agm004580425 · Space group: C2/m (#12)

Basic Information

Formula
TiNb2(InS3)2
Alex-ID
agm004580425
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.02
ų
Cell a
5.9923
Å
Cell b
5.9923
Å
Cell c
7.9540
Å
α angle
96.76
°
β angle
96.76
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2(InS3)2
Ti
1.00 · 9.1%
Nb
2.00 · 18.2%
In
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.2544
eV/atom
Corrected total energy
-72.1364
eV
Raw total energy
-68.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
3.9970
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti(NbS2)4 Ti3S4 NbInS2 InS

Computed at

2022-06-25 02:31:37.425122

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: agm004580425).

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 agm004580425
data_agm004580425
_cell_length_a     5.99229
_cell_length_b     5.99229
_cell_length_c     7.95400
_cell_angle_alpha  96.76073
_cell_angle_beta   96.76073
_cell_angle_gamma  120.14019
_cell_volume       240.02040
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.35631 0.64369 0.50000 1.00000
  Nb2 Nb 0.64369 0.35631 0.50000 1.00000
  In1 In 0.82271 0.17729 0.00000 1.00000
  In2 In 0.17729 0.82271 0.00000 1.00000
  S1 S 0.75043 0.75043 0.70875 1.00000
  S2 S 0.05454 0.38988 0.68687 1.00000
  S3 S 0.24957 0.24957 0.29125 1.00000
  S4 S 0.38988 0.05454 0.68687 1.00000
  S5 S 0.94546 0.61012 0.31313 1.00000
  S6 S 0.61012 0.94546 0.31313 1.00000
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