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Sc6AlIn

Alexandria ALEX

Alex-ID: agm068898441 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc6AlIn
Alex-ID
agm068898441
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
178.81
ų
Cell a
6.3332
Å
Cell b
6.3332
Å
Cell c
4.4581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6AlIn
Sc
6.00 · 75.0%
Al
1.00 · 12.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-46.6124
eV
Raw total energy
-46.6124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2004
Total magnetisation
2.1824
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Sc3Al Sc3In

Computed at

2025-06-30 17:48:24

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: agm068898441).

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 agm068898441
data_agm068898441
_cell_length_a     6.33318
_cell_length_b     6.33318
_cell_length_c     4.45805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.80892
_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 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.24389 0.24389 0.00000 1.00000
  Sc4 Sc 0.75611 0.75611 0.00000 1.00000
  Sc5 Sc 0.75611 0.24389 0.00000 1.00000
  Sc6 Sc 0.24389 0.75611 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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