Navigation

HEAS Data Platform · Materials Science Database

Ti12VAs6

Alexandria ALEX

Alex-ID: agm003687553 · Space group: R-3 (#148)

Basic Information

Formula
Ti12VAs6
Alex-ID
agm003687553
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.32
ų
Cell a
7.6235
Å
Cell b
7.6235
Å
Cell c
7.6235
Å
α angle
109.61
°
β angle
109.61
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12VAs6
Ti
12.00 · 63.2%
V
1.00 · 5.3%
As
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3206
eV/atom
Formation energy
-0.4838
eV/atom
Corrected total energy
-140.9469
eV
Raw total energy
-140.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4344
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_43_spg148

Decomposition

Ti2As V

Computed at

2022-04-13 08:55:53.525174

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: agm003687553).

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 agm003687553
data_agm003687553
_cell_length_a     7.62351
_cell_length_b     7.62351
_cell_length_c     7.62351
_cell_angle_alpha  109.60890
_cell_angle_beta   109.60890
_cell_angle_gamma  109.60890
_cell_volume       339.32057
_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 0.85599 0.67015 0.59430 1.00000
  Ti2 Ti 0.59430 0.85599 0.67015 1.00000
  Ti3 Ti 0.67015 0.59430 0.85599 1.00000
  Ti4 Ti 0.14401 0.32985 0.40570 1.00000
  Ti5 Ti 0.40570 0.14401 0.32985 1.00000
  Ti6 Ti 0.32985 0.40570 0.14401 1.00000
  Ti7 Ti 0.01727 0.87447 0.30961 1.00000
  Ti8 Ti 0.12553 0.69039 0.98273 1.00000
  Ti9 Ti 0.69039 0.98273 0.12553 1.00000
  Ti10 Ti 0.98273 0.12553 0.69039 1.00000
  Ti11 Ti 0.87447 0.30961 0.01727 1.00000
  Ti12 Ti 0.30961 0.01727 0.87447 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66860 0.78676 0.33769 1.00000
  As2 As 0.66231 0.33140 0.21324 1.00000
  As3 As 0.21324 0.66231 0.33140 1.00000
  As4 As 0.33140 0.21324 0.66231 1.00000
  As5 As 0.33769 0.66860 0.78676 1.00000
  As6 As 0.78676 0.33769 0.66860 1.00000
Get direct link