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Sn2Pd3Au2

Alexandria ALEX

Alex-ID: agm005558321 · Space group: R-3m (#166)

Basic Information

Formula
Sn2Pd3Au2
Alex-ID
agm005558321
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.52
ų
Cell a
4.5785
Å
Cell b
4.5420
Å
Cell c
7.5236
Å
α angle
91.16
°
β angle
106.95
°
γ angle
118.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Pd3Au2
Sn
2.00 · 28.6%
Pd
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-32.4171
eV
Raw total energy
-32.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
3.2006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

SnPd2 SnPd Au

Computed at

2023-06-09 15:27:33.825337

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: agm005558321).

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 agm005558321
data_agm005558321
_cell_length_a     4.57848
_cell_length_b     4.54197
_cell_length_c     7.52356
_cell_angle_alpha  91.15638
_cell_angle_beta   106.95124
_cell_angle_gamma  118.94036
_cell_volume       128.51535
_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 0.80821 0.40246 0.20714 1.00000
  Sn2 Sn 0.19179 0.59754 0.79286 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.53981 0.26939 0.80966 1.00000
  Pd3 Pd 0.46019 0.73061 0.19034 1.00000
  Au1 Au 0.26927 0.13602 0.40651 1.00000
  Au2 Au 0.73073 0.86398 0.59349 1.00000
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