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AlReB2

Alexandria ALEX

Alex-ID: agm005689462 · Space group: P2/c (#13)

Basic Information

Formula
AlReB2
Alex-ID
agm005689462
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
160.22
ų
Cell a
4.5439
Å
Cell b
4.4955
Å
Cell c
8.1996
Å
α angle
90.00
°
β angle
106.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlReB2
Al
4.00 · 25.0%
Re
4.00 · 25.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2551
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-119.3858
eV
Raw total energy
-119.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
4.1874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7803_spg13

Decomposition

Al6Re Al23B50 ReB2

Computed at

2023-07-11 19:27:58.727098

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: agm005689462).

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 agm005689462
data_agm005689462
_cell_length_a     4.54389
_cell_length_b     4.49546
_cell_length_c     8.19960
_cell_angle_alpha  90.00000
_cell_angle_beta   106.95092
_cell_angle_gamma  90.00000
_cell_volume       160.21545
_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 0.94885 0.62964 0.64766 1.00000
  Al2 Al 0.05115 0.37036 0.35234 1.00000
  Al3 Al 0.55115 0.62964 0.85234 1.00000
  Al4 Al 0.44885 0.37036 0.14766 1.00000
  Re1 Re 0.56754 0.85651 0.36399 1.00000
  Re2 Re 0.43246 0.14349 0.63601 1.00000
  Re3 Re 0.93246 0.85651 0.13601 1.00000
  Re4 Re 0.06754 0.14349 0.86399 1.00000
  B1 B 0.89462 0.35761 0.06446 1.00000
  B2 B 0.10538 0.64239 0.93554 1.00000
  B3 B 0.60538 0.35761 0.43554 1.00000
  B4 B 0.39462 0.64239 0.56446 1.00000
  B5 B 0.59786 0.13807 0.93563 1.00000
  B6 B 0.40214 0.86193 0.06437 1.00000
  B7 B 0.90214 0.13807 0.56437 1.00000
  B8 B 0.09786 0.86193 0.43563 1.00000
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