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Sc2Al3Pd

Alexandria ALEX

Alex-ID: agm005685606 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Al3Pd
Alex-ID
agm005685606
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.02
ų
Cell a
5.3776
Å
Cell b
5.3776
Å
Cell c
5.2513
Å
α angle
89.94
°
β angle
120.80
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al3Pd
Sc
2.00 · 33.3%
Al
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-33.2908
eV
Raw total energy
-33.2908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8051
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Al3Pd

Computed at

2023-08-07 03:31:23.674218

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: agm005685606).

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 agm005685606
data_agm005685606
_cell_length_a     5.37761
_cell_length_b     5.37761
_cell_length_c     5.25134
_cell_angle_alpha  89.94288
_cell_angle_beta   120.80081
_cell_angle_gamma  120.06238
_cell_volume       106.01735
_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 0.75044 0.37532 0.12576 1.00000
  Sc2 Sc 0.24956 0.62468 0.87424 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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