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Sc2Al5Fe2Ru

Alexandria ALEX

Alex-ID: agm005134808 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Al5Fe2Ru
Alex-ID
agm005134808
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
310.94
ų
Cell a
2.9949
Å
Cell b
10.1893
Å
Cell c
10.1893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al5Fe2Ru
Sc
4.00 · 20.0%
Al
10.00 · 50.0%
Fe
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.3431
eV/atom
Corrected total energy
-122.0467
eV
Raw total energy
-122.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.1954
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sc(AlFe)6 Sc(Al2Fe)4 Sc2Al3Ru Al2Ru

Computed at

2022-07-14 11:36:05.012291

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: agm005134808).

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 agm005134808
data_agm005134808
_cell_length_a     2.99495
_cell_length_b     10.18930
_cell_length_c     10.18930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.94113
_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
  Sc1 Sc 0.00000 0.69034 0.19034 1.00000
  Sc2 Sc 0.00000 0.30966 0.80966 1.00000
  Sc3 Sc 0.00000 0.19034 0.30966 1.00000
  Sc4 Sc 0.00000 0.80966 0.69034 1.00000
  Al1 Al 0.50000 0.19743 0.05001 1.00000
  Al2 Al 0.50000 0.80257 0.94999 1.00000
  Al3 Al 0.50000 0.05001 0.80257 1.00000
  Al4 Al 0.50000 0.69743 0.44999 1.00000
  Al5 Al 0.50000 0.94999 0.19743 1.00000
  Al6 Al 0.50000 0.30257 0.55001 1.00000
  Al7 Al 0.50000 0.55001 0.69743 1.00000
  Al8 Al 0.50000 0.44999 0.30257 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.13011 0.63011 1.00000
  Fe2 Fe 0.00000 0.86989 0.36989 1.00000
  Fe3 Fe 0.00000 0.63011 0.86989 1.00000
  Fe4 Fe 0.00000 0.36989 0.13011 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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