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Al5Fe6Re

Alexandria ALEX

Alex-ID: agm062552485 · Space group: Immm (#71)

Basic Information

Formula
Al5Fe6Re
Alex-ID
agm062552485
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.70
ų
Cell a
7.0352
Å
Cell b
7.0352
Å
Cell c
7.0352
Å
α angle
146.33
°
β angle
131.75
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Fe6Re
Al
5.00 · 41.7%
Fe
6.00 · 50.0%
Re
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-85.7628
eV
Raw total energy
-85.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
11.7600
Total magnetisation
0.0116
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Al5Fe6Re

Computed at

2025-01-02 03:39:59

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: agm062552485).

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 agm062552485
data_agm062552485
_cell_length_a     7.03523
_cell_length_b     7.03523
_cell_length_c     7.03523
_cell_angle_alpha  146.33065
_cell_angle_beta   131.74839
_cell_angle_gamma  60.12487
_cell_volume       142.69754
_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 0.66779 0.16779 0.50000 1.00000
  Al2 Al 0.83264 0.83264 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.16736 0.16736 0.00000 1.00000
  Al5 Al 0.33221 0.83221 0.50000 1.00000
  Fe1 Fe 0.08618 0.33489 0.75129 1.00000
  Fe2 Fe 0.58360 0.33489 0.24871 1.00000
  Fe3 Fe 0.25202 0.00000 0.25202 1.00000
  Fe4 Fe 0.74798 0.00000 0.74798 1.00000
  Fe5 Fe 0.41640 0.66511 0.75129 1.00000
  Fe6 Fe 0.91382 0.66511 0.24871 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
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