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Sc2Ti2Al

Alexandria ALEX

Alex-ID: agm002956497 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Ti2Al
Alex-ID
agm002956497
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
200.71
ų
Cell a
7.0687
Å
Cell b
7.0687
Å
Cell c
4.0168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ti2Al
Sc
4.00 · 40.0%
Al
2.00 · 20.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-64.3301
eV
Raw total energy
-64.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2562
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc3Al Ti3Al Sc

Computed at

2017-11-01 19:47:55

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: agm002956497).

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 agm002956497
data_agm002956497
_cell_length_a     7.06872
_cell_length_b     7.06872
_cell_length_c     4.01684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.70878
_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 0.15958 0.65958 0.50000 1.00000
  Sc2 Sc 0.65958 0.84042 0.50000 1.00000
  Sc3 Sc 0.84042 0.34042 0.50000 1.00000
  Sc4 Sc 0.34042 0.15958 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.36249 0.86249 0.00000 1.00000
  Ti2 Ti 0.86249 0.63751 0.00000 1.00000
  Ti3 Ti 0.63751 0.13751 0.00000 1.00000
  Ti4 Ti 0.13751 0.36249 0.00000 1.00000
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