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SnPd5Au2

Alexandria ALEX

Alex-ID: agm003473333 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
SnPd5Au2
Alex-ID
agm003473333
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
277.04
ų
Cell a
7.0173
Å
Cell b
7.0173
Å
Cell c
7.5015
Å
α angle
117.89
°
β angle
117.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPd5Au2
Sn
2.00 · 12.5%
Pd
10.00 · 62.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-75.5135
eV
Raw total energy
-75.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
11.3621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

SnPd5Au2

Computed at

2022-02-22 18:56:51.456100

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: agm003473333).

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 agm003473333
data_agm003473333
_cell_length_a     7.01732
_cell_length_b     7.01732
_cell_length_c     7.50151
_cell_angle_alpha  117.88686
_cell_angle_beta   117.88686
_cell_angle_gamma  90.00000
_cell_volume       277.03772
_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 0.75000 0.75000 0.50000 1.00000
  Sn2 Sn 0.25000 0.25000 0.50000 1.00000
  Pd1 Pd 0.48330 0.68376 0.66706 1.00000
  Pd2 Pd 0.81624 0.01670 0.33294 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.18376 0.98330 0.66706 1.00000
  Pd6 Pd 0.68376 0.18376 0.66706 1.00000
  Pd7 Pd 0.98330 0.48330 0.66706 1.00000
  Pd8 Pd 0.31624 0.81624 0.33294 1.00000
  Pd9 Pd 0.01670 0.51670 0.33294 1.00000
  Pd10 Pd 0.51670 0.31624 0.33294 1.00000
  Au1 Au 0.14433 0.35567 0.00000 1.00000
  Au2 Au 0.64433 0.14433 1.00000 1.00000
  Au3 Au 0.35567 0.85567 0.00000 1.00000
  Au4 Au 0.85567 0.64433 1.00000 1.00000
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