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Sc(PdAu)2

Alexandria ALEX

Alex-ID: agm005877666 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sc(PdAu)2
Alex-ID
agm005877666
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
181.63
ų
Cell a
4.4792
Å
Cell b
4.4792
Å
Cell c
10.4535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(PdAu)2
Sc
2.00 · 20.0%
Pd
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-50.4350
eV
Raw total energy
-50.4350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_385_spg194

Decomposition

ScPd3Au2 ScAu4 Sc2Pd5Au

Computed at

2023-08-04 08:22:57.898318

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: agm005877666).

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 agm005877666
data_agm005877666
_cell_length_a     4.47918
_cell_length_b     4.47918
_cell_length_c     10.45348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       181.63018
_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 0.00000 0.00000 0.25000 1.00000
  Sc2 Sc 0.00000 0.00000 0.75000 1.00000
  Pd1 Pd 0.66667 0.33333 0.75000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.33333 0.66667 0.25000 1.00000
  Au1 Au 0.33333 0.66667 0.60699 1.00000
  Au2 Au 0.66667 0.33333 0.10699 1.00000
  Au3 Au 0.66667 0.33333 0.39301 1.00000
  Au4 Au 0.33333 0.66667 0.89301 1.00000
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