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Sc2Al3Re

Alexandria ALEX

Alex-ID: agm005685666 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Al3Re
Alex-ID
agm005685666
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.23
ų
Cell a
5.3169
Å
Cell b
5.3169
Å
Cell c
5.2812
Å
α angle
90.02
°
β angle
120.17
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al3Re
Sc
2.00 · 33.3%
Al
3.00 · 50.0%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.4733
eV/atom
Corrected total energy
-39.1878
eV
Raw total energy
-39.1878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.9358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Al3Re

Computed at

2023-08-07 03:35:33.210479

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: agm005685666).

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 agm005685666
data_agm005685666
_cell_length_a     5.31692
_cell_length_b     5.31692
_cell_length_c     5.28121
_cell_angle_alpha  90.01529
_cell_angle_beta   120.17024
_cell_angle_gamma  120.03569
_cell_volume       105.22590
_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 0.74225 0.37092 0.11317 1.00000
  Sc2 Sc 0.25775 0.62908 0.88683 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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