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SnPd2Pt3

Alexandria ALEX

Alex-ID: agm005695631 · Space group: Cmcm (#63)

Basic Information

Formula
SnPd2Pt3
Alex-ID
agm005695631
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.19
ų
Cell a
7.4708
Å
Cell b
7.4708
Å
Cell c
5.1754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPd2Pt3
Sn
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-66.6404
eV
Raw total energy
-66.6404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
10.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_678_spg63

Decomposition

SnPd2Pt Pt

Computed at

2023-09-03 05:06:29.739557

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: agm005695631).

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 agm005695631
data_agm005695631
_cell_length_a     7.47077
_cell_length_b     7.47077
_cell_length_c     5.17545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.85300
_cell_volume       201.18753
_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 0.64897 0.35103 0.25000 1.00000
  Sn2 Sn 0.35103 0.64897 0.75000 1.00000
  Pd1 Pd 0.24564 0.24564 0.00000 1.00000
  Pd2 Pd 0.75436 0.75436 0.50000 1.00000
  Pd3 Pd 0.75436 0.75436 0.00000 1.00000
  Pd4 Pd 0.24564 0.24564 0.50000 1.00000
  Pt1 Pt 0.15030 0.84970 0.25000 1.00000
  Pt2 Pt 0.84970 0.15030 0.75000 1.00000
  Pt3 Pt 0.07003 0.42896 0.25000 1.00000
  Pt4 Pt 0.92997 0.57104 0.75000 1.00000
  Pt5 Pt 0.57104 0.92997 0.25000 1.00000
  Pt6 Pt 0.42896 0.07003 0.75000 1.00000
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