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Al5Re4

Alexandria ALEX

Alex-ID: agm005502686 · Space group: I4/mmm (#139)

Basic Information

Formula
Al5Re4
Alex-ID
agm005502686
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.92
ų
Cell a
6.8503
Å
Cell b
6.8503
Å
Cell c
6.8503
Å
α angle
92.70
°
β angle
92.70
°
γ angle
154.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Re4
Al
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3077
eV/atom
Formation energy
-0.0131
eV/atom
Corrected total energy
-68.6382
eV
Raw total energy
-68.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

AlRe Al11Re4

Computed at

2023-03-19 11:42:38.353970

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: agm005502686).

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 agm005502686
data_agm005502686
_cell_length_a     6.85034
_cell_length_b     6.85034
_cell_length_c     6.85034
_cell_angle_alpha  92.69767
_cell_angle_beta   92.69767
_cell_angle_gamma  154.94051
_cell_volume       132.91730
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.33420 0.66580 0.00000 1.00000
  Al3 Al 0.66580 0.33420 0.00000 1.00000
  Al4 Al 0.66580 0.66580 0.33161 1.00000
  Al5 Al 0.33420 0.33420 0.66839 1.00000
  Re1 Re 0.33295 0.00000 0.33295 1.00000
  Re2 Re 0.66705 0.00000 0.66705 1.00000
  Re3 Re 0.00000 0.66705 0.66705 1.00000
  Re4 Re 0.00000 0.33295 0.33295 1.00000
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