Navigation

HEAS Data Platform · Materials Science Database

Ti6V8Sb

Alexandria ALEX

Alex-ID: agm072114384 · Space group: R-3 (#148)

Basic Information

Formula
Ti6V8Sb
Alex-ID
agm072114384
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
240.70
ų
Cell a
6.8741
Å
Cell b
6.8741
Å
Cell c
6.8741
Å
α angle
62.15
°
β angle
62.15
°
γ angle
62.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6V8Sb
Ti
6.00 · 40.0%
V
8.00 · 53.3%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
0.1291
eV/atom
Corrected total energy
-122.5040
eV
Raw total energy
-122.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ti3Sb Ti V

Computed at

2024-10-08 09:54:16.862869

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: agm072114384).

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 agm072114384
data_agm072114384
_cell_length_a     6.87409
_cell_length_b     6.87409
_cell_length_c     6.87409
_cell_angle_alpha  62.14668
_cell_angle_beta   62.14668
_cell_angle_gamma  62.14668
_cell_volume       240.70024
_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 0.85440 0.61247 0.37634 1.00000
  Ti2 Ti 0.61247 0.37634 0.85440 1.00000
  Ti3 Ti 0.37634 0.85440 0.61247 1.00000
  Ti4 Ti 0.14560 0.38753 0.62366 1.00000
  Ti5 Ti 0.38753 0.62366 0.14560 1.00000
  Ti6 Ti 0.62366 0.14560 0.38753 1.00000
  V1 V 0.74338 0.74338 0.74338 1.00000
  V2 V 0.25662 0.25662 0.25662 1.00000
  V3 V 0.10839 0.60524 0.89902 1.00000
  V4 V 0.60524 0.89902 0.10839 1.00000
  V5 V 0.89902 0.10839 0.60524 1.00000
  V6 V 0.89161 0.39476 0.10098 1.00000
  V7 V 0.39476 0.10098 0.89161 1.00000
  V8 V 0.10098 0.89161 0.39476 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link