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Ti2VS6

Alexandria ALEX

Alex-ID: agm005689084 · Space group: C2/m (#12)

Basic Information

Formula
Ti2VS6
Alex-ID
agm005689084
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.34
ų
Cell a
3.3331
Å
Cell b
7.1176
Å
Cell c
8.5878
Å
α angle
112.32
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2VS6
Ti
2.00 · 22.2%
V
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.5580
eV/atom
Corrected total energy
-63.6948
eV
Raw total energy
-59.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.4006
Total magnetisation
0.7695
μB

Additional Information

Prototype ID

AB2C6_2392_spg12

Decomposition

V5S8 TiS2 VS4

Computed at

2023-07-09 17:22:13.611707

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: agm005689084).

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 agm005689084
data_agm005689084
_cell_length_a     3.33314
_cell_length_b     7.11761
_cell_length_c     8.58785
_cell_angle_alpha  112.31982
_cell_angle_beta   89.99988
_cell_angle_gamma  103.54138
_cell_volume       182.33654
_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 0.66531 0.33065 0.82950 1.00000
  Ti2 Ti 0.33467 0.66937 0.17050 1.00000
  V1 V 0.00000 1.00000 0.50000 1.00000
  S1 S 0.29954 0.59911 0.86900 1.00000
  S2 S 0.70044 0.40091 0.13100 1.00000
  S3 S 0.96806 0.93615 0.20737 1.00000
  S4 S 0.62923 0.25846 0.53117 1.00000
  S5 S 0.03192 0.06386 0.79263 1.00000
  S6 S 0.37077 0.74154 0.46883 1.00000
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