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SnPd8Pt5

Alexandria ALEX

Alex-ID: agm003680997 · Space group: I-4 (#82)

Basic Information

Formula
SnPd8Pt5
Alex-ID
agm003680997
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
235.32
ų
Cell a
6.7385
Å
Cell b
6.7385
Å
Cell c
6.7385
Å
α angle
110.51
°
β angle
107.42
°
γ angle
110.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPd8Pt5
Sn
1.00 · 7.1%
Pd
8.00 · 57.1%
Pt
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-75.0831
eV
Raw total energy
-75.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0791
eV
DOS at Fermi level
19.8286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

SnPd5 Pd2Pt3 SnPd3

Computed at

2022-04-10 14:25:57.617617

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: agm003680997).

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 agm003680997
data_agm003680997
_cell_length_a     6.73851
_cell_length_b     6.73851
_cell_length_c     6.73851
_cell_angle_alpha  110.50655
_cell_angle_beta   107.41984
_cell_angle_gamma  110.50655
_cell_volume       235.31723
_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 0.50000 0.75000 1.00000
  Pd1 Pd 0.14329 0.70877 0.07005 1.00000
  Pd2 Pd 0.92995 0.07324 0.63872 1.00000
  Pd3 Pd 0.74375 0.27006 0.34678 1.00000
  Pd4 Pd 0.65322 0.39697 0.92328 1.00000
  Pd5 Pd 0.52631 0.60303 0.25625 1.00000
  Pd6 Pd 0.56548 0.92676 0.85671 1.00000
  Pd7 Pd 0.36128 0.29123 0.43452 1.00000
  Pd8 Pd 0.07672 0.72994 0.47369 1.00000
  Pt1 Pt 0.03328 0.31368 0.12060 1.00000
  Pt2 Pt 0.87940 0.91268 0.19308 1.00000
  Pt3 Pt 0.80692 0.68632 0.71960 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.28040 0.08732 0.96672 1.00000
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