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Ti3VS6

Alexandria ALEX

Alex-ID: agm002311366 · Space group: R-3 (#148)

Basic Information

Formula
Ti3VS6
Alex-ID
agm002311366
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
170.20
ų
Cell a
5.9185
Å
Cell b
5.9183
Å
Cell c
6.5690
Å
α angle
63.23
°
β angle
63.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3VS6
S
6.00 · 60.0%
Ti
3.00 · 30.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.6782
eV/atom
Corrected total energy
-74.3497
eV
Raw total energy
-70.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5332
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB3C6_6_spg2

Decomposition

Ti3S4 Ti7S12 V2S3

Computed at

2018-10-21 05:57:46

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: agm002311366).

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 agm002311366
data_agm002311366
_cell_length_a     5.91848
_cell_length_b     5.91834
_cell_length_c     6.56898
_cell_angle_alpha  63.22601
_cell_angle_beta   63.23028
_cell_angle_gamma  60.00365
_cell_volume       170.19884
_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
  S1 S 0.41854 0.75595 0.73917 1.00000
  S2 S 0.08643 0.41855 0.73925 1.00000
  S3 S 0.75591 0.08637 0.73923 1.00000
  S4 S 0.58148 0.24409 0.26083 1.00000
  S5 S 0.24411 0.91367 0.26077 1.00000
  S6 S 0.91360 0.58149 0.26075 1.00000
  Ti1 Ti 0.66550 0.66543 0.00346 1.00000
  Ti2 Ti 0.33452 0.33461 0.99654 1.00000
  Ti3 Ti 0.00001 0.00002 0.00000 1.00000
  V1 V 0.50001 0.50002 0.50000 1.00000
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