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Sc4Pd3Au2

Alexandria ALEX

Alex-ID: agm005636734 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Pd3Au2
Alex-ID
agm005636734
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.70
ų
Cell a
4.4426
Å
Cell b
4.8875
Å
Cell c
8.6693
Å
α angle
82.14
°
β angle
89.98
°
γ angle
62.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Pd3Au2
Sc
4.00 · 44.4%
Pd
3.00 · 33.3%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.7880
eV/atom
Corrected total energy
-54.5514
eV
Raw total energy
-54.5514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_773_spg12

Decomposition

Sc11Pd9Au4 ScAu2

Computed at

2023-06-30 21:27:59.648156

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: agm005636734).

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 agm005636734
data_agm005636734
_cell_length_a     4.44264
_cell_length_b     4.88754
_cell_length_c     8.66934
_cell_angle_alpha  82.14459
_cell_angle_beta   89.97988
_cell_angle_gamma  62.97281
_cell_volume       165.70392
_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 0.65161 0.69696 0.88591 1.00000
  Sc2 Sc 0.03886 0.92174 0.33995 1.00000
  Sc3 Sc 0.96114 0.07826 0.66005 1.00000
  Sc4 Sc 0.34839 0.30304 0.11409 1.00000
  Pd1 Pd 0.34414 0.31159 0.44142 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65586 0.68841 0.55858 1.00000
  Au1 Au 0.30586 0.38865 0.78071 1.00000
  Au2 Au 0.69414 0.61135 0.21929 1.00000
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