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AlRe2

Alexandria ALEX

Alex-ID: agm005444310 · Space group: Cm (#8)

Basic Information

Formula
AlRe2
Alex-ID
agm005444310
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.41
ų
Cell a
5.0893
Å
Cell b
5.0893
Å
Cell c
6.2891
Å
α angle
72.37
°
β angle
72.37
°
γ angle
34.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRe2
Al
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-57.5679
eV
Raw total energy
-57.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1301
eV
DOS at Fermi level
3.7703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2515_spg8

Decomposition

AlRe2

Computed at

2023-03-18 05:30:29.829306

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: agm005444310).

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 agm005444310
data_agm005444310
_cell_length_a     5.08928
_cell_length_b     5.08928
_cell_length_c     6.28912
_cell_angle_alpha  72.36808
_cell_angle_beta   72.36808
_cell_angle_gamma  34.91362
_cell_volume       88.40564
_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 0.99075 0.99075 0.02264 1.00000
  Al2 Al 0.30352 0.30352 0.37321 1.00000
  Re1 Re 0.65376 0.65376 0.70379 1.00000
  Re2 Re 0.61638 0.61638 0.23961 1.00000
  Re3 Re 0.96540 0.96540 0.57758 1.00000
  Re4 Re 0.30352 0.30352 0.91651 1.00000
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