Navigation

HEAS Data Platform · Materials Science Database

Al5Re2

Alexandria ALEX

Alex-ID: agm007841902 · Space group: C2/c (#15)

Basic Information

Formula
Al5Re2
Alex-ID
agm007841902
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.29
ų
Cell a
6.7881
Å
Cell b
6.7881
Å
Cell c
7.1106
Å
α angle
83.16
°
β angle
83.16
°
γ angle
40.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Re2
Al
10.00 · 71.4%
Re
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-90.3875
eV
Raw total energy
-90.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
4.0204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_495_spg15

Decomposition

AlRe Al11Re4

Computed at

2024-03-02 23:40:03.056085

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: agm007841902).

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 agm007841902
data_agm007841902
_cell_length_a     6.78805
_cell_length_b     6.78805
_cell_length_c     7.11065
_cell_angle_alpha  83.16268
_cell_angle_beta   83.16268
_cell_angle_gamma  40.55149
_cell_volume       211.28782
_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 0.06405 0.69321 0.95650 1.00000
  Al2 Al 0.30679 0.93595 0.54350 1.00000
  Al3 Al 0.55903 0.86878 0.17379 1.00000
  Al4 Al 0.13122 0.44097 0.32621 1.00000
  Al5 Al 0.44097 0.13122 0.82621 1.00000
  Al6 Al 0.86878 0.55903 0.67379 1.00000
  Al7 Al 0.69321 0.06405 0.45650 1.00000
  Al8 Al 0.93595 0.30679 0.04350 1.00000
  Al9 Al 0.80093 0.19907 0.75000 1.00000
  Al10 Al 0.19907 0.80093 0.25000 1.00000
  Re1 Re 0.39769 0.77704 0.90102 1.00000
  Re2 Re 0.22296 0.60231 0.59898 1.00000
  Re3 Re 0.60231 0.22296 0.09898 1.00000
  Re4 Re 0.77704 0.39769 0.40102 1.00000
Get direct link