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ZnPd4Pt15

Alexandria ALEX

Alex-ID: agm052540366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZnPd4Pt15
Alex-ID
agm052540366
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
309.57
ų
Cell a
3.9345
Å
Cell b
3.9345
Å
Cell c
19.9980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd4Pt15
Zn
1.00 · 5.0%
Pd
4.00 · 20.0%
Pt
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-114.5998
eV
Raw total energy
-114.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.8774
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

ZnPd2Pt3 PdPt4 ZnPt3

Computed at

2024-11-01 12:02:30.972076

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: agm052540366).

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 agm052540366
data_agm052540366
_cell_length_a     3.93447
_cell_length_b     3.93447
_cell_length_c     19.99804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.57152
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.19925 1.00000
  Pd2 Pd 0.50000 0.50000 0.39938 1.00000
  Pd3 Pd 0.50000 0.50000 0.60062 1.00000
  Pd4 Pd 0.50000 0.50000 0.80075 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.19777 1.00000
  Pt3 Pt 0.00000 0.00000 0.40029 1.00000
  Pt4 Pt 0.00000 0.00000 0.59971 1.00000
  Pt5 Pt 0.00000 0.00000 0.80223 1.00000
  Pt6 Pt 0.00000 0.50000 0.09744 1.00000
  Pt7 Pt 0.00000 0.50000 0.29946 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.70054 1.00000
  Pt10 Pt 0.00000 0.50000 0.90256 1.00000
  Pt11 Pt 0.50000 0.00000 0.09744 1.00000
  Pt12 Pt 0.50000 0.00000 0.29946 1.00000
  Pt13 Pt 0.50000 0.00000 0.50000 1.00000
  Pt14 Pt 0.50000 0.00000 0.70054 1.00000
  Pt15 Pt 0.50000 0.00000 0.90256 1.00000
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