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Al12FeRu5

Alexandria ALEX

Alex-ID: agm061707360 · Space group: Cmmm (#65)

Basic Information

Formula
Al12FeRu5
Alex-ID
agm061707360
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
249.42
ų
Cell a
7.8822
Å
Cell b
7.8822
Å
Cell c
4.4345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al12FeRu5
Al
12.00 · 66.7%
Fe
1.00 · 5.6%
Ru
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-111.0111
eV
Raw total energy
-111.0111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
1.7973
Total magnetisation
0.1957
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

Al2Ru Al2Fe

Computed at

2024-12-25 15:50:14

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: agm061707360).

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 agm061707360
data_agm061707360
_cell_length_a     7.88218
_cell_length_b     7.88218
_cell_length_c     4.43449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.13740
_cell_volume       249.41669
_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 0.84419 0.84419 0.00000 1.00000
  Al2 Al 0.15581 0.15581 0.00000 1.00000
  Al3 Al 0.65996 0.65996 0.50000 1.00000
  Al4 Al 0.34004 0.34004 0.50000 1.00000
  Al5 Al 0.32256 0.99349 0.50000 1.00000
  Al6 Al 0.00651 0.67744 0.50000 1.00000
  Al7 Al 0.99349 0.32256 0.50000 1.00000
  Al8 Al 0.67744 0.00651 0.50000 1.00000
  Al9 Al 0.49359 0.82626 0.00000 1.00000
  Al10 Al 0.82626 0.49359 0.00000 1.00000
  Al11 Al 0.17374 0.50641 0.00000 1.00000
  Al12 Al 0.50641 0.17374 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.16671 0.83329 0.00000 1.00000
  Ru3 Ru 0.83329 0.16671 0.00000 1.00000
  Ru4 Ru 0.66667 0.33333 0.50000 1.00000
  Ru5 Ru 0.33333 0.66667 0.50000 1.00000
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