Navigation

HEAS Data Platform · Materials Science Database

SnPd3Au2

Alexandria ALEX

Alex-ID: agm003417876 · Space group: Cmcm (#63)

Basic Information

Formula
SnPd3Au2
Alex-ID
agm003417876
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.84
ų
Cell a
5.2674
Å
Cell b
7.7087
Å
Cell c
7.7087
Å
α angle
137.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPd3Au2
Sn
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-54.4471
eV
Raw total energy
-54.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
2.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_678_spg63

Decomposition

SnPd3 Au

Computed at

2022-02-13 22:01:14.758623

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: agm003417876).

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 agm003417876
data_agm003417876
_cell_length_a     5.26736
_cell_length_b     7.70868
_cell_length_c     7.70868
_cell_angle_alpha  137.15786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.83802
_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
  Sn1 Sn 0.25000 0.33600 0.66400 1.00000
  Sn2 Sn 0.75000 0.66400 0.33600 1.00000
  Pd1 Pd 0.75000 0.15184 0.84816 1.00000
  Pd2 Pd 0.75000 0.07597 0.42959 1.00000
  Pd3 Pd 0.25000 0.42959 0.07597 1.00000
  Pd4 Pd 0.75000 0.57041 0.92403 1.00000
  Pd5 Pd 0.25000 0.92403 0.57041 1.00000
  Pd6 Pd 0.25000 0.84816 0.15184 1.00000
  Au1 Au 0.00000 0.24878 0.24878 1.00000
  Au2 Au 0.50000 0.24878 0.24878 1.00000
  Au3 Au 0.00000 0.75122 0.75122 1.00000
  Au4 Au 0.50000 0.75122 0.75122 1.00000
Get direct link