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Sn12Pd6Pt

Alexandria ALEX

Alex-ID: agm003687948 · Space group: R-3 (#148)

Basic Information

Formula
Sn12Pd6Pt
Alex-ID
agm003687948
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
462.89
ų
Cell a
7.8512
Å
Cell b
7.8512
Å
Cell c
7.8512
Å
α angle
99.22
°
β angle
99.22
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn12Pd6Pt
Sn
12.00 · 63.2%
Pd
6.00 · 31.6%
Pt
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.3549
eV/atom
Corrected total energy
-92.0218
eV
Raw total energy
-92.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Sn2Pd Sn2Pt SnPd

Computed at

2022-04-13 04:18:37.884164

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: agm003687948).

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 agm003687948
data_agm003687948
_cell_length_a     7.85123
_cell_length_b     7.85123
_cell_length_c     7.85123
_cell_angle_alpha  99.21748
_cell_angle_beta   99.21748
_cell_angle_gamma  99.21748
_cell_volume       462.88891
_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 0.82017 0.55366 0.41338 1.00000
  Sn2 Sn 0.41338 0.82017 0.55366 1.00000
  Sn3 Sn 0.55366 0.41338 0.82017 1.00000
  Sn4 Sn 0.17983 0.44634 0.58662 1.00000
  Sn5 Sn 0.58662 0.17983 0.44634 1.00000
  Sn6 Sn 0.44634 0.58662 0.17983 1.00000
  Sn7 Sn 0.05824 0.92676 0.32603 1.00000
  Sn8 Sn 0.07324 0.67397 0.94176 1.00000
  Sn9 Sn 0.67397 0.94176 0.07324 1.00000
  Sn10 Sn 0.94176 0.07324 0.67397 1.00000
  Sn11 Sn 0.92676 0.32603 0.05824 1.00000
  Sn12 Sn 0.32603 0.05824 0.92676 1.00000
  Pd1 Pd 0.70694 0.85998 0.40157 1.00000
  Pd2 Pd 0.59843 0.29306 0.14002 1.00000
  Pd3 Pd 0.14002 0.59843 0.29306 1.00000
  Pd4 Pd 0.29306 0.14002 0.59843 1.00000
  Pd5 Pd 0.40157 0.70694 0.85998 1.00000
  Pd6 Pd 0.85998 0.40157 0.70694 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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