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Sn5Pt3

Alexandria ALEX

Alex-ID: agm007884584 · Space group: I4/mcm (#140)

Basic Information

Formula
Sn5Pt3
Alex-ID
agm007884584
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
368.63
ų
Cell a
8.0588
Å
Cell b
8.0588
Å
Cell c
8.0588
Å
α angle
100.85
°
β angle
100.85
°
γ angle
128.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5Pt3
Sn
10.00 · 62.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.2597
eV/atom
Corrected total energy
-80.7123
eV
Raw total energy
-80.7123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Sn3Pt2 Sn2Pt

Computed at

2024-03-08 02:40:20.855637

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: agm007884584).

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 agm007884584
data_agm007884584
_cell_length_a     8.05877
_cell_length_b     8.05877
_cell_length_c     8.05877
_cell_angle_alpha  100.84782
_cell_angle_beta   100.84782
_cell_angle_gamma  128.57934
_cell_volume       368.63481
_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 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Sn3 Sn 0.70252 0.42019 0.12270 1.00000
  Sn4 Sn 0.29748 0.57981 0.87730 1.00000
  Sn5 Sn 0.79748 0.92019 0.71767 1.00000
  Sn6 Sn 0.20252 0.07981 0.28233 1.00000
  Sn7 Sn 0.92019 0.20252 0.12270 1.00000
  Sn8 Sn 0.07981 0.79748 0.87730 1.00000
  Sn9 Sn 0.42019 0.29748 0.71767 1.00000
  Sn10 Sn 0.57981 0.70252 0.28233 1.00000
  Pt1 Pt 0.25000 0.25000 0.00000 1.00000
  Pt2 Pt 0.75000 0.75000 0.00000 1.00000
  Pt3 Pt 0.14689 0.35311 0.50000 1.00000
  Pt4 Pt 0.85311 0.64689 0.50000 1.00000
  Pt5 Pt 0.35311 0.85311 0.20622 1.00000
  Pt6 Pt 0.64689 0.14689 0.79378 1.00000
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