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SnPdPt14

Alexandria ALEX

Alex-ID: agm005808053 · Space group: Amm2 (#38)

Basic Information

Formula
SnPdPt14
Alex-ID
agm005808053
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
254.81
ų
Cell a
5.6104
Å
Cell b
5.6104
Å
Cell c
9.3671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPdPt14
Sn
1.00 · 6.3%
Pd
1.00 · 6.3%
Pt
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-95.0513
eV
Raw total energy
-95.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
27.0327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

SnPdPt2 Pt

Computed at

2023-07-19 01:37:54.322145

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: agm005808053).

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 agm005808053
data_agm005808053
_cell_length_a     5.61035
_cell_length_b     5.61035
_cell_length_c     9.36708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.20306
_cell_volume       254.81384
_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 0.54269 0.45731 0.50000 1.00000
  Pd1 Pd 0.04183 0.95817 0.50000 1.00000
  Pt1 Pt 0.20806 0.79194 0.00000 1.00000
  Pt2 Pt 0.70810 0.29190 0.00000 1.00000
  Pt3 Pt 0.04154 0.45653 0.50000 1.00000
  Pt4 Pt 0.20816 0.29215 0.00000 1.00000
  Pt5 Pt 0.54347 0.95846 0.50000 1.00000
  Pt6 Pt 0.70785 0.79184 0.00000 1.00000
  Pt7 Pt 0.37451 0.12438 0.75010 1.00000
  Pt8 Pt 0.37451 0.12438 0.24990 1.00000
  Pt9 Pt 0.87562 0.62549 0.75010 1.00000
  Pt10 Pt 0.87562 0.62549 0.24990 1.00000
  Pt11 Pt 0.37406 0.62594 0.74974 1.00000
  Pt12 Pt 0.37406 0.62594 0.25026 1.00000
  Pt13 Pt 0.87495 0.12505 0.75014 1.00000
  Pt14 Pt 0.87495 0.12505 0.24986 1.00000
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