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Zn5Pd3Pt2

Alexandria ALEX

Alex-ID: agm044851912 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Zn5Pd3Pt2
Alex-ID
agm044851912
Elements
3
Sites
20
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
289.96
ų
Cell a
9.9533
Å
Cell b
9.9533
Å
Cell c
2.9268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Pd3Pt2
Zn
10.00 · 50.0%
Pd
6.00 · 30.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-79.1938
eV
Raw total energy
-79.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_887_spg83

Decomposition

Zn6PdPt5 Zn3Pd2Pt

Computed at

2024-12-06 11:41:06

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: agm044851912).

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 agm044851912
data_agm044851912
_cell_length_a     9.95334
_cell_length_b     9.95334
_cell_length_c     2.92682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.95644
_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
  Zn1 Zn 0.89904 0.19947 0.00000 1.00000
  Zn2 Zn 0.10096 0.80053 0.00000 1.00000
  Zn3 Zn 0.80053 0.89904 0.00000 1.00000
  Zn4 Zn 0.19947 0.10096 0.00000 1.00000
  Zn5 Zn 0.29921 0.39941 0.00000 1.00000
  Zn6 Zn 0.70079 0.60059 0.00000 1.00000
  Zn7 Zn 0.39941 0.70079 0.00000 1.00000
  Zn8 Zn 0.60059 0.29921 0.00000 1.00000
  Zn9 Zn 0.50000 0.00000 0.00000 1.00000
  Zn10 Zn 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.09805 0.29840 0.50000 1.00000
  Pd2 Pd 0.90195 0.70160 0.50000 1.00000
  Pd3 Pd 0.70160 0.09805 0.50000 1.00000
  Pd4 Pd 0.29840 0.90195 0.50000 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.40058 0.20020 0.50000 1.00000
  Pt2 Pt 0.59942 0.79980 0.50000 1.00000
  Pt3 Pt 0.79980 0.40058 0.50000 1.00000
  Pt4 Pt 0.20020 0.59942 0.50000 1.00000
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