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HEAS Data Platform · Materials Science Database

Sc4Al

Alexandria ALEX

Alex-ID: agm005545321 · Space group: Imma (#74)

Basic Information

Formula
Sc4Al
Alex-ID
agm005545321
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
220.30
ų
Cell a
4.7728
Å
Cell b
6.1574
Å
Cell c
8.4479
Å
α angle
111.37
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Al
Sc
8.00 · 80.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-59.4687
eV
Raw total energy
-59.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.4347
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Sc3Al Sc

Computed at

2023-05-28 22:23:17.593864

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: agm005545321).

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 agm005545321
data_agm005545321
_cell_length_a     4.77277
_cell_length_b     6.15743
_cell_length_c     8.44787
_cell_angle_alpha  111.37294
_cell_angle_beta   106.40848
_cell_angle_gamma  90.00000
_cell_volume       220.29841
_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 0.10335 0.35335 0.20671 1.00000
  Sc2 Sc 0.89665 0.64665 0.79329 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.69762 0.19158 0.39523 1.00000
  Sc6 Sc 0.30238 0.80842 0.60477 1.00000
  Sc7 Sc 0.30238 0.29635 0.60477 1.00000
  Sc8 Sc 0.69762 0.70365 0.39523 1.00000
  Al1 Al 0.88661 0.13661 0.77323 1.00000
  Al2 Al 0.11339 0.86339 0.22677 1.00000
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