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Al6Fe2Ru

Alexandria ALEX

Alex-ID: agm015447693 · Space group: Fmmm (#69)

Basic Information

Formula
Al6Fe2Ru
Alex-ID
agm015447693
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
119.18
ų
Cell a
7.7567
Å
Cell b
6.8480
Å
Cell c
4.7583
Å
α angle
81.73
°
β angle
60.89
°
γ angle
37.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Fe2Ru
Al
6.00 · 66.7%
Fe
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.4530
eV/atom
Corrected total energy
-52.7516
eV
Raw total energy
-52.7516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2607
eV
DOS at Fermi level
1.1903
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Al2Ru Al2Fe

Computed at

2025-01-14 06:11:51

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: agm015447693).

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 agm015447693
data_agm015447693
_cell_length_a     7.75668
_cell_length_b     6.84797
_cell_length_c     4.75830
_cell_angle_alpha  81.73338
_cell_angle_beta   60.88853
_cell_angle_gamma  37.37809
_cell_volume       119.17938
_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 0.17570 0.48521 0.51479 1.00000
  Al2 Al 0.51479 0.82430 0.17570 1.00000
  Al3 Al 0.48521 0.17570 0.82430 1.00000
  Al4 Al 0.15767 0.84233 0.15767 1.00000
  Al5 Al 0.84233 0.15767 0.84233 1.00000
  Al6 Al 0.82430 0.51479 0.48521 1.00000
  Fe1 Fe 0.83307 0.83307 0.16693 1.00000
  Fe2 Fe 0.16693 0.16693 0.83307 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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