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Sc2Al5Fe2Pd

Alexandria ALEX

Alex-ID: agm005143157 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Al5Fe2Pd
Alex-ID
agm005143157
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
317.85
ų
Cell a
4.0194
Å
Cell b
8.8927
Å
Cell c
8.8927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al5Fe2Pd
Sc
4.00 · 20.0%
Al
10.00 · 50.0%
Fe
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.4162
eV/atom
Corrected total energy
-115.3428
eV
Raw total energy
-115.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9818
Total magnetisation
5.0867
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ScAl2Pd Sc2Al3Pd Sc(AlFe)6 Sc(Al2Fe)4

Computed at

2022-07-14 11:39:03.291929

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: agm005143157).

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 agm005143157
data_agm005143157
_cell_length_a     4.01941
_cell_length_b     8.89265
_cell_length_c     8.89265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.85222
_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 0.68015 0.18015 1.00000
  Sc2 Sc 0.00000 0.31985 0.81985 1.00000
  Sc3 Sc 0.00000 0.18015 0.31985 1.00000
  Sc4 Sc 0.00000 0.81985 0.68015 1.00000
  Al1 Al 0.50000 0.20965 0.06778 1.00000
  Al2 Al 0.50000 0.79035 0.93222 1.00000
  Al3 Al 0.50000 0.06778 0.79035 1.00000
  Al4 Al 0.50000 0.70965 0.43222 1.00000
  Al5 Al 0.50000 0.93222 0.20965 1.00000
  Al6 Al 0.50000 0.29035 0.56778 1.00000
  Al7 Al 0.50000 0.56778 0.70965 1.00000
  Al8 Al 0.50000 0.43222 0.29035 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 0.10758 0.60758 1.00000
  Fe2 Fe 0.00000 0.89242 0.39242 1.00000
  Fe3 Fe 0.00000 0.60758 0.89242 1.00000
  Fe4 Fe 0.00000 0.39242 0.10758 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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