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Sn2Pd2Au

Alexandria ALEX

Alex-ID: agm002940554 · Space group: I4/mmm (#139)

Basic Information

Formula
Sn2Pd2Au
Alex-ID
agm002940554
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.13
ų
Cell a
3.9288
Å
Cell b
3.9288
Å
Cell c
7.2956
Å
α angle
74.38
°
β angle
74.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Pd2Au
Au
1.00 · 20.0%
Sn
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
-0.1710
eV/atom
Corrected total energy
-22.5239
eV
Raw total energy
-22.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SnPd Au

Computed at

2023-03-26 14:50:04.663141

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: agm002940554).

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 agm002940554
data_agm002940554
_cell_length_a     3.92882
_cell_length_b     3.92882
_cell_length_c     7.29556
_cell_angle_alpha  74.37968
_cell_angle_beta   74.37968
_cell_angle_gamma  90.00000
_cell_volume       104.12751
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.39122 0.39122 0.21756 1.00000
  Sn2 Sn 0.60878 0.60878 0.78244 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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