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Sc3Al2Re

Alexandria ALEX

Alex-ID: agm005869332 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3Al2Re
Alex-ID
agm005869332
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.30
ų
Cell a
5.5458
Å
Cell b
6.6111
Å
Cell c
6.6111
Å
α angle
103.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Al2Re
Sc
6.00 · 50.0%
Al
4.00 · 33.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-80.5008
eV
Raw total energy
-80.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.9459
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C3_72_spg63

Decomposition

Sc6Al5Re Sc2Al ScRe2

Computed at

2023-08-07 03:11:04.419418

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: agm005869332).

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 agm005869332
data_agm005869332
_cell_length_a     5.54576
_cell_length_b     6.61115
_cell_length_c     6.61115
_cell_angle_alpha  103.88953
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.30262
_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 0.92358 0.07642 1.00000
  Sc2 Sc 0.75000 0.07642 0.92358 1.00000
  Sc3 Sc 0.25000 0.04896 0.59137 1.00000
  Sc4 Sc 0.75000 0.95104 0.40863 1.00000
  Sc5 Sc 0.25000 0.40863 0.95104 1.00000
  Sc6 Sc 0.75000 0.59137 0.04896 1.00000
  Al1 Al 0.00000 0.33364 0.33364 1.00000
  Al2 Al 0.50000 0.66636 0.66636 1.00000
  Al3 Al 0.00000 0.66636 0.66636 1.00000
  Al4 Al 0.50000 0.33364 0.33364 1.00000
  Re1 Re 0.25000 0.67683 0.32317 1.00000
  Re2 Re 0.75000 0.32317 0.67683 1.00000
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