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Sn8PdPt2

Alexandria ALEX

Alex-ID: agm005995738 · Space group: P-1 (#2)

Basic Information

Formula
Sn8PdPt2
Alex-ID
agm005995738
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.64
ų
Cell a
5.2001
Å
Cell b
8.8693
Å
Cell c
7.4139
Å
α angle
117.49
°
β angle
93.62
°
γ angle
84.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn8PdPt2
Sn
8.00 · 72.7%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-51.4748
eV
Raw total energy
-51.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
4.7856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1459_spg12

Decomposition

Sn4Pt Sn2Pd Sn2Pt

Computed at

2023-09-29 14:05:59

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: agm005995738).

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 agm005995738
data_agm005995738
_cell_length_a     5.20006
_cell_length_b     8.86927
_cell_length_c     7.41394
_cell_angle_alpha  117.48867
_cell_angle_beta   93.61977
_cell_angle_gamma  84.01575
_cell_volume       301.63587
_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 0.25041 0.59112 0.16450 1.00000
  Sn2 Sn 0.74959 0.40888 0.83547 1.00000
  Sn3 Sn 0.66154 0.86511 0.13881 1.00000
  Sn4 Sn 0.29093 0.17672 0.34414 1.00000
  Sn5 Sn 0.26927 0.69129 0.77588 1.00000
  Sn6 Sn 0.33846 0.13488 0.86118 1.00000
  Sn7 Sn 0.70907 0.82328 0.65585 1.00000
  Sn8 Sn 0.73073 0.30871 0.22410 1.00000
  Pd1 Pd 1.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.23953 0.37727 0.73992 1.00000
  Pt2 Pt 0.76047 0.62273 0.26006 1.00000
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