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Sc4Pd5Au

Alexandria ALEX

Alex-ID: agm006129129 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Pd5Au
Alex-ID
agm006129129
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.31
ų
Cell a
4.5512
Å
Cell b
5.6232
Å
Cell c
7.7418
Å
α angle
109.62
°
β angle
107.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Pd5Au
Sc
4.00 · 40.0%
Pd
5.00 · 50.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.8490
eV/atom
Corrected total energy
-63.0579
eV
Raw total energy
-63.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Sc3Pd4 ScPd2 ScAu2

Computed at

2023-10-18 00:25:45

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: agm006129129).

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 agm006129129
data_agm006129129
_cell_length_a     4.55115
_cell_length_b     5.62317
_cell_length_c     7.74176
_cell_angle_alpha  109.61732
_cell_angle_beta   107.09361
_cell_angle_gamma  89.99989
_cell_volume       177.30745
_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 0.69859 0.29035 0.39719 1.00000
  Sc2 Sc 0.08994 0.82383 0.17987 1.00000
  Sc3 Sc 0.30141 0.70965 0.60281 1.00000
  Sc4 Sc 0.91006 0.17617 0.82013 1.00000
  Pd1 Pd 0.28901 0.19259 0.57803 1.00000
  Pd2 Pd 0.11106 0.35504 0.22212 1.00000
  Pd3 Pd 0.88894 0.64496 0.77788 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.71099 0.80741 0.42197 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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