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Sc4AgPdAu2

Alexandria ALEX

Alex-ID: agm004799208 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4AgPdAu2
Alex-ID
agm004799208
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.44
ų
Cell a
4.7840
Å
Cell b
4.7840
Å
Cell c
8.3144
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4AgPdAu2
Sc
4.00 · 50.0%
Ag
1.00 · 12.5%
Pd
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-45.5252
eV
Raw total energy
-45.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sc6AgPd5 Sc2Au ScAg2 ScAu

Computed at

2022-07-19 21:49:17.895271

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: agm004799208).

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 agm004799208
data_agm004799208
_cell_length_a     4.78402
_cell_length_b     4.78402
_cell_length_c     8.31438
_cell_angle_alpha  73.27996
_cell_angle_beta   73.27996
_cell_angle_gamma  60.00000
_cell_volume       155.43662
_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 0.37853 0.37853 0.86441 1.00000
  Sc2 Sc 0.87195 0.87195 0.38414 1.00000
  Sc3 Sc 0.12805 0.12805 0.61586 1.00000
  Sc4 Sc 0.62147 0.62147 0.13559 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.74601 0.74601 0.76196 1.00000
  Au2 Au 0.25399 0.25399 0.23804 1.00000
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