Navigation

HEAS Data Platform · Materials Science Database

Sc2Pd5Au2

Alexandria ALEX

Alex-ID: agm003314404 · Space group: P-6m2 (#187)

Basic Information

Formula
Sc2Pd5Au2
Alex-ID
agm003314404
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
307.42
ų
Cell a
4.5820
Å
Cell b
7.9167
Å
Cell c
9.6301
Å
α angle
114.27
°
β angle
103.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Pd5Au2
Sc
4.00 · 22.2%
Pd
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-100.8430
eV
Raw total energy
-100.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
6.1842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_200_spg38

Decomposition

ScPd3Au2 ScAu4 Sc2Pd5Au

Computed at

2022-01-22 00:40:58.933935

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: agm003314404).

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 agm003314404
data_agm003314404
_cell_length_a     4.58198
_cell_length_b     7.91669
_cell_length_c     9.63015
_cell_angle_alpha  114.26999
_cell_angle_beta   103.76249
_cell_angle_gamma  90.00000
_cell_volume       307.41659
_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 0.09703 0.63477 0.19444 1.00000
  Sc2 Sc 0.90297 0.44033 0.80556 1.00000
  Sc3 Sc 0.59741 0.13477 0.19444 1.00000
  Sc4 Sc 0.40259 0.94033 0.80556 1.00000
  Pd1 Pd 0.41800 0.62197 0.83569 1.00000
  Pd2 Pd 0.58200 0.78628 0.16431 1.00000
  Pd3 Pd 0.91769 0.12197 0.83569 1.00000
  Pd4 Pd 0.08231 0.28628 0.16431 1.00000
  Pd5 Pd 0.16695 0.03772 0.33382 1.00000
  Pd6 Pd 0.83305 0.70390 0.66618 1.00000
  Pd7 Pd 0.66688 0.53772 0.33382 1.00000
  Pd8 Pd 0.33312 0.20390 0.66618 1.00000
  Pd9 Pd 0.25026 0.78697 0.50000 1.00000
  Pd10 Pd 0.74974 0.28697 0.50000 1.00000
  Au1 Au 0.00000 0.87035 0.00000 1.00000
  Au2 Au 0.50000 0.37035 0.00000 1.00000
  Au3 Au 0.24976 0.45372 0.50000 1.00000
  Au4 Au 0.75024 0.95372 0.50000 1.00000
Get direct link