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Sc5AlPd6

Alexandria ALEX

Alex-ID: agm006110107 · Space group: Immm (#71)

Basic Information

Formula
Sc5AlPd6
Alex-ID
agm006110107
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.65
ų
Cell a
4.6257
Å
Cell b
8.0103
Å
Cell c
8.0103
Å
α angle
119.80
°
β angle
106.77
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5AlPd6
Sc
5.00 · 41.7%
Al
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-77.2448
eV
Raw total energy
-77.2448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ScAlPd2 ScPd

Computed at

2023-08-17 18:49:38.219589

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: agm006110107).

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 agm006110107
data_agm006110107
_cell_length_a     4.62571
_cell_length_b     8.01026
_cell_length_c     8.01025
_cell_angle_alpha  119.79615
_cell_angle_beta   106.77430
_cell_angle_gamma  106.77434
_cell_volume       210.65057
_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 0.50000 0.16331 0.83669 1.00000
  Sc2 Sc 0.00000 0.33231 0.66769 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 1.00000 0.66769 0.33231 1.00000
  Sc5 Sc 0.50000 0.83669 0.16331 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.24532 0.08195 0.40799 1.00000
  Pd2 Pd 0.75468 0.59201 0.91805 1.00000
  Pd3 Pd 0.74825 0.24883 0.24883 1.00000
  Pd4 Pd 0.25175 0.75117 0.75117 1.00000
  Pd5 Pd 0.24532 0.40799 0.08195 1.00000
  Pd6 Pd 0.75468 0.91805 0.59201 1.00000
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