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Sc2Al6Si

Alexandria ALEX

Alex-ID: agm005672452 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Al6Si
Alex-ID
agm005672452
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.49
ų
Cell a
3.9795
Å
Cell b
6.3588
Å
Cell c
7.0003
Å
α angle
111.03
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al6Si
Sc
2.00 · 22.2%
Al
6.00 · 66.7%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.2725
eV/atom
Corrected total energy
-43.0115
eV
Raw total energy
-43.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1162
eV
DOS at Fermi level
4.1822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

ScAl3 Sc2Al3Si2 Al

Computed at

2023-07-12 08:12:21.843356

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: agm005672452).

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 agm005672452
data_agm005672452
_cell_length_a     3.97947
_cell_length_b     6.35877
_cell_length_c     7.00029
_cell_angle_alpha  111.03048
_cell_angle_beta   106.51320
_cell_angle_gamma  89.99999
_cell_volume       157.48703
_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 0.94672 0.19373 0.89343 1.00000
  Sc2 Sc 0.05328 0.80627 0.10657 1.00000
  Al1 Al 0.38817 0.82816 0.77633 1.00000
  Al2 Al 0.61183 0.17184 0.22367 1.00000
  Al3 Al 0.72000 0.84970 0.44000 1.00000
  Al4 Al 0.17232 0.50046 0.34464 1.00000
  Al5 Al 0.28000 0.15030 0.56000 1.00000
  Al6 Al 0.82768 0.49954 0.65536 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
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