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ScTi6V

Alexandria ALEX

Alex-ID: agm034362855 · Space group: R-3m (#166)

Basic Information

Formula
ScTi6V
Alex-ID
agm034362855
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.17
ų
Cell a
7.9919
Å
Cell b
7.9919
Å
Cell c
7.9919
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi6V
Sc
1.00 · 12.5%
Ti
6.00 · 75.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-61.9423
eV
Raw total energy
-61.9423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.5490
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_35_spg2

Decomposition

Sc Ti V

Computed at

2024-10-15 13:41:23.503822

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: agm034362855).

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 agm034362855
data_agm034362855
_cell_length_a     7.99193
_cell_length_b     7.99193
_cell_length_c     7.99193
_cell_angle_alpha  33.58914
_cell_angle_beta   33.58914
_cell_angle_gamma  33.58914
_cell_volume       139.16758
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.74114 0.74114 0.74114 1.00000
  Ti2 Ti 0.25886 0.25886 0.25886 1.00000
  Ti3 Ti 0.39549 0.39549 0.39549 1.00000
  Ti4 Ti 0.87019 0.87019 0.87019 1.00000
  Ti5 Ti 0.12981 0.12981 0.12981 1.00000
  Ti6 Ti 0.60451 0.60451 0.60451 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
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