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Sc3AlPd4

Alexandria ALEX

Alex-ID: agm017679906 · Space group: R-3m (#166)

Basic Information

Formula
Sc3AlPd4
Alex-ID
agm017679906
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.83
ų
Cell a
7.9565
Å
Cell b
7.9565
Å
Cell c
7.9565
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlPd4
Sc
3.00 · 37.5%
Al
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.8990
eV/atom
Corrected total energy
-50.7036
eV
Raw total energy
-50.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
5.4085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

ScAlPd2 ScPd

Computed at

2025-06-30 17:50:32

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: agm017679906).

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 agm017679906
data_agm017679906
_cell_length_a     7.95648
_cell_length_b     7.95648
_cell_length_c     7.95648
_cell_angle_alpha  33.65731
_cell_angle_beta   33.65731
_cell_angle_gamma  33.65731
_cell_volume       137.83173
_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 0.74684 0.74684 0.74684 1.00000
  Sc2 Sc 0.25316 0.25316 0.25316 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.12210 0.12210 0.12210 1.00000
  Pd2 Pd 0.62557 0.62557 0.62557 1.00000
  Pd3 Pd 0.87790 0.87790 0.87790 1.00000
  Pd4 Pd 0.37443 0.37443 0.37443 1.00000
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