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Sc2TiAl3

Alexandria ALEX

Alex-ID: agm005706133 · Space group: Imma (#74)

Basic Information

Formula
Sc2TiAl3
Alex-ID
agm005706133
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
218.23
ų
Cell a
4.7645
Å
Cell b
8.1528
Å
Cell c
8.1527
Å
α angle
121.05
°
β angle
107.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiAl3
Sc
4.00 · 33.3%
Ti
2.00 · 16.7%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.3684
eV/atom
Corrected total energy
-68.0105
eV
Raw total energy
-68.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1634
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

TiAl ScAl

Computed at

2023-08-07 03:41:52.790790

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: agm005706133).

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 agm005706133
data_agm005706133
_cell_length_a     4.76449
_cell_length_b     8.15275
_cell_length_c     8.15275
_cell_angle_alpha  121.04974
_cell_angle_beta   106.99856
_cell_angle_gamma  106.99856
_cell_volume       218.22884
_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 0.25000 0.08070 0.91930 1.00000
  Sc2 Sc 0.25000 0.75563 0.24437 1.00000
  Sc3 Sc 0.75000 0.91930 0.08070 1.00000
  Sc4 Sc 0.75000 0.24437 0.75563 1.00000
  Ti1 Ti 0.25000 0.41279 0.58721 1.00000
  Ti2 Ti 0.75000 0.58721 0.41279 1.00000
  Al1 Al 0.47200 0.80197 0.64220 1.00000
  Al2 Al 0.97200 0.64220 0.80197 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.52800 0.19803 0.35780 1.00000
  Al5 Al 0.00000 0.00000 0.50000 1.00000
  Al6 Al 0.02800 0.35780 0.19803 1.00000
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