Navigation

HEAS Data Platform · Materials Science Database

ScTi6

Alexandria ALEX

Alex-ID: agm005404705 · Space group: Im-3m (#229)

Basic Information

Formula
ScTi6
Alex-ID
agm005404705
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
162.86
ų
Cell a
5.9586
Å
Cell b
5.9586
Å
Cell c
5.9586
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi6
Sc
1.00 · 14.3%
Ti
6.00 · 85.7%

Energy & Stability

Energy above hull
1.5458
eV/atom
Formation energy
1.5458
eV/atom
Corrected total energy
-42.8807
eV
Raw total energy
-42.8806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5521
Total magnetisation
7.2742
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ti Sc

Computed at

2022-12-15 19:55:41.574604

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: agm005404705).

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 agm005404705
data_agm005404705
_cell_length_a     5.95859
_cell_length_b     5.95859
_cell_length_c     5.95859
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       162.85774
_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 0.25000 0.75000 0.50000 1.00000
  Ti2 Ti 0.50000 0.75000 0.25000 1.00000
  Ti3 Ti 0.25000 0.50000 0.75000 1.00000
  Ti4 Ti 0.75000 0.25000 0.50000 1.00000
  Ti5 Ti 0.50000 0.25000 0.75000 1.00000
  Ti6 Ti 0.75000 0.50000 0.25000 1.00000
Get direct link