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AlReSi

Alexandria ALEX

Alex-ID: agm005702928 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
AlReSi
Alex-ID
agm005702928
Elements
3
Sites
6
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
82.09
ų
Cell a
4.6358
Å
Cell b
4.6358
Å
Cell c
5.9677
Å
α angle
54.34
°
β angle
54.34
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlReSi
Al
2.00 · 33.3%
Re
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-45.7201
eV
Raw total energy
-45.7201
eV

Electronic Structure

Indirect band gap
0.5761
eV
Direct band gap
0.7865
eV
DOS at Fermi level
-0.0521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_122_spg2

Decomposition

AlReSi

Computed at

2023-06-20 12:54:06.538825

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: agm005702928).

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 agm005702928
data_agm005702928
_cell_length_a     4.63584
_cell_length_b     4.63584
_cell_length_c     5.96774
_cell_angle_alpha  54.33737
_cell_angle_beta   54.33737
_cell_angle_gamma  59.91925
_cell_volume       82.09233
_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
  Al1 Al 0.66146 0.41160 0.48480 1.00000
  Al2 Al 0.41160 0.66146 0.98480 1.00000
  Re1 Re 0.99845 0.74845 0.48475 1.00000
  Re2 Re 0.74845 0.99845 0.98475 1.00000
  Si1 Si 0.07837 0.32821 0.98487 1.00000
  Si2 Si 0.32821 0.07837 0.48487 1.00000
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