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Sc5Pd4Au

Alexandria ALEX

Alex-ID: agm063523673 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Pd4Au
Alex-ID
agm063523673
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.95
ų
Cell a
7.4487
Å
Cell b
7.4487
Å
Cell c
5.7822
Å
α angle
75.05
°
β angle
75.05
°
γ angle
36.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Pd4Au
Sc
5.00 · 50.0%
Pd
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.8765
eV/atom
Corrected total energy
-64.4709
eV
Raw total energy
-64.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
6.6533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_170_spg12

Decomposition

Sc6Pd5Au ScAu

Computed at

2024-10-26 02:27:56.772906

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: agm063523673).

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 agm063523673
data_agm063523673
_cell_length_a     7.44866
_cell_length_b     7.44866
_cell_length_c     5.78219
_cell_angle_alpha  75.05127
_cell_angle_beta   75.05127
_cell_angle_gamma  36.80413
_cell_volume       184.95325
_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 0.60236 0.60236 0.60058 1.00000
  Sc2 Sc 0.20161 0.20161 0.19594 1.00000
  Sc3 Sc 0.79839 0.79839 0.80406 1.00000
  Sc4 Sc 0.39764 0.39764 0.39942 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.59996 0.59996 0.09552 1.00000
  Pd2 Pd 0.20172 0.20172 0.70039 1.00000
  Pd3 Pd 0.79828 0.79828 0.29961 1.00000
  Pd4 Pd 0.40004 0.40004 0.90448 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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