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ScAlPd5

Alexandria ALEX

Alex-ID: agm005804901 · Space group: P4/mmm (#123)

Basic Information

Formula
ScAlPd5
Alex-ID
agm005804901
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
114.47
ų
Cell a
4.0667
Å
Cell b
4.0667
Å
Cell c
6.9215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlPd5
Sc
1.00 · 14.3%
Al
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.7609
eV/atom
Corrected total energy
-41.3674
eV
Raw total energy
-41.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
1.8470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

AlPd2 ScPd3

Computed at

2023-07-13 19:14:46.054402

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: agm005804901).

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 agm005804901
data_agm005804901
_cell_length_a     4.06667
_cell_length_b     4.06668
_cell_length_c     6.92146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.46615
_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 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.78585 1.00000
  Pd2 Pd 0.00000 0.50000 0.21415 1.00000
  Pd3 Pd 0.50000 0.00000 0.78585 1.00000
  Pd4 Pd 0.50000 0.00000 0.21415 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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