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Al2Re3B

Alexandria ALEX

Alex-ID: agm005286268 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Al2Re3B
Alex-ID
agm005286268
Elements
3
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
310.99
ų
Cell a
7.6048
Å
Cell b
7.6048
Å
Cell c
7.6048
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Re3B
Al
8.00 · 33.3%
Re
12.00 · 50.0%
B
4.00 · 16.7%

Energy & Stability

Energy above hull
0.5780
eV/atom
Formation energy
0.2491
eV/atom
Corrected total energy
-200.0734
eV
Raw total energy
-200.0734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_62_spg141

Decomposition

AlRe AlRe2 ReB2

Computed at

2023-05-09 10:55:03.077034

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: agm005286268).

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 agm005286268
data_agm005286268
_cell_length_a     7.60478
_cell_length_b     7.60478
_cell_length_c     7.60478
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       310.98847
_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 0.75730 0.41423 0.41423 1.00000
  Al2 Al 0.83577 0.83577 0.83577 1.00000
  Al3 Al 0.41423 0.75730 0.41423 1.00000
  Al4 Al 0.83577 0.83577 0.49270 1.00000
  Al5 Al 0.83577 0.49270 0.83577 1.00000
  Al6 Al 0.49270 0.83577 0.83577 1.00000
  Al7 Al 0.41423 0.41423 0.41423 1.00000
  Al8 Al 0.41423 0.41423 0.75730 1.00000
  Re1 Re 0.80839 0.19161 0.19161 1.00000
  Re2 Re 0.80839 0.80839 0.19161 1.00000
  Re3 Re 0.05839 0.05839 0.44161 1.00000
  Re4 Re 0.44161 0.05839 0.44161 1.00000
  Re5 Re 0.05839 0.44161 0.05839 1.00000
  Re6 Re 0.44161 0.44161 0.05839 1.00000
  Re7 Re 0.19161 0.80839 0.80839 1.00000
  Re8 Re 0.44161 0.05839 0.05839 1.00000
  Re9 Re 0.19161 0.80839 0.19161 1.00000
  Re10 Re 0.80839 0.19161 0.80839 1.00000
  Re11 Re 0.05839 0.44161 0.44161 1.00000
  Re12 Re 0.19161 0.19161 0.80839 1.00000
  B1 B 0.62500 0.62500 0.62500 1.00000
  B2 B 0.12500 0.62500 0.62500 1.00000
  B3 B 0.62500 0.12500 0.62500 1.00000
  B4 B 0.62500 0.62500 0.12500 1.00000
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