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Al4GaRe

Alexandria ALEX

Alex-ID: agm005778707 · Space group: Fddd (#70)

Basic Information

Formula
Al4GaRe
Alex-ID
agm005778707
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
195.88
ų
Cell a
5.4981
Å
Cell b
5.4981
Å
Cell c
7.7686
Å
α angle
101.52
°
β angle
101.52
°
γ angle
115.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4GaRe
Al
8.00 · 66.7%
Ga
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-61.0253
eV
Raw total energy
-61.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.7636
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1124_spg70

Decomposition

Al6Re Al11Re4 Ga

Computed at

2023-07-26 21:59:22.535329

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: agm005778707).

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 agm005778707
data_agm005778707
_cell_length_a     5.49807
_cell_length_b     5.49813
_cell_length_c     7.76859
_cell_angle_alpha  101.52148
_cell_angle_beta   101.52112
_cell_angle_gamma  115.82182
_cell_volume       195.87988
_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 0.98219 0.20862 0.94242 1.00000
  Al2 Al 0.46023 0.73380 0.94242 1.00000
  Al3 Al 0.26620 0.53977 0.55758 1.00000
  Al4 Al 0.73380 0.46023 0.44242 1.00000
  Al5 Al 0.20862 0.98219 0.44242 1.00000
  Al6 Al 0.53977 0.26620 0.05758 1.00000
  Al7 Al 0.79138 0.01781 0.55758 1.00000
  Al8 Al 0.01781 0.79138 0.05758 1.00000
  Ga1 Ga 0.37500 0.62500 0.25000 1.00000
  Ga2 Ga 0.62500 0.37500 0.75000 1.00000
  Re1 Re 0.12500 0.87500 0.75000 1.00000
  Re2 Re 0.87500 0.12500 0.25000 1.00000
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