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TiNb2(TlS3)2

Alexandria ALEX

Alex-ID: agm004580407 · Space group: C2/m (#12)

Basic Information

Formula
TiNb2(TlS3)2
Alex-ID
agm004580407
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.35
ų
Cell a
6.0261
Å
Cell b
6.0261
Å
Cell c
8.1250
Å
α angle
96.30
°
β angle
96.30
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2(TlS3)2
Ti
1.00 · 9.1%
Nb
2.00 · 18.2%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-1.2964
eV/atom
Corrected total energy
-71.7926
eV
Raw total energy
-67.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
4.1573
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti(TlS)4 Nb3TlS6 Ti12TlS16 NbTlS2

Computed at

2022-06-25 02:31:31.815117

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: agm004580407).

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 agm004580407
data_agm004580407
_cell_length_a     6.02614
_cell_length_b     6.02614
_cell_length_c     8.12499
_cell_angle_alpha  96.30330
_cell_angle_beta   96.30330
_cell_angle_gamma  119.97597
_cell_volume       249.35298
_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 0.35728 0.64272 0.50000 1.00000
  Nb2 Nb 0.64272 0.35728 0.50000 1.00000
  Tl1 Tl 0.82547 0.17453 0.00000 1.00000
  Tl2 Tl 0.17453 0.82547 0.00000 1.00000
  S1 S 0.74357 0.74357 0.70220 1.00000
  S2 S 0.05046 0.38541 0.68029 1.00000
  S3 S 0.25643 0.25643 0.29780 1.00000
  S4 S 0.38541 0.05046 0.68029 1.00000
  S5 S 0.94954 0.61459 0.31971 1.00000
  S6 S 0.61459 0.94954 0.31971 1.00000
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