Navigation

HEAS Data Platform · Materials Science Database

Sc3Sn3Pd2Au

Alexandria ALEX

Alex-ID: agm034288067 · Space group: P-6 (#174)

Basic Information

Formula
Sc3Sn3Pd2Au
Alex-ID
agm034288067
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
362.23
ų
Cell a
7.5514
Å
Cell b
7.5514
Å
Cell c
7.3350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Sn3Pd2Au
Sc
6.00 · 33.3%
Sn
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.7935
eV/atom
Corrected total energy
-103.6157
eV
Raw total energy
-103.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
5.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

ScSnAu ScSnPd

Computed at

2025-01-16 03:23:46

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: agm034288067).

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 agm034288067
data_agm034288067
_cell_length_a     7.55144
_cell_length_b     7.55144
_cell_length_c     7.33497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.23341
_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 0.39991 0.38590 0.50000 1.00000
  Sc2 Sc 0.98599 0.60009 0.50000 1.00000
  Sc3 Sc 0.61410 0.01401 0.50000 1.00000
  Sc4 Sc 0.02867 0.62042 0.00000 1.00000
  Sc5 Sc 0.37958 0.40826 0.00000 1.00000
  Sc6 Sc 0.59174 0.97133 0.00000 1.00000
  Sn1 Sn 0.26872 0.99445 0.25175 1.00000
  Sn2 Sn 0.72572 0.73128 0.25175 1.00000
  Sn3 Sn 0.00555 0.27428 0.25175 1.00000
  Sn4 Sn 0.26872 0.99445 0.74825 1.00000
  Sn5 Sn 0.72572 0.73128 0.74825 1.00000
  Sn6 Sn 0.00555 0.27428 0.74825 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.33333 0.66667 0.29048 1.00000
  Pd4 Pd 0.33333 0.66667 0.70952 1.00000
  Au1 Au 0.66667 0.33333 0.79273 1.00000
  Au2 Au 0.66667 0.33333 0.20727 1.00000
Get direct link