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ZnPd9Pt2

Alexandria ALEX

Alex-ID: agm045406030 · Space group: P-1 (#2)

Basic Information

Formula
ZnPd9Pt2
Alex-ID
agm045406030
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.92
ų
Cell a
5.5467
Å
Cell b
6.1915
Å
Cell c
6.2447
Å
α angle
72.59
°
β angle
77.45
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd9Pt2
Zn
1.00 · 8.3%
Pd
9.00 · 75.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-61.6607
eV
Raw total energy
-61.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
20.6047
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C9_169_spg1

Decomposition

ZnPd8 Pd3Pt2 ZnPd2

Computed at

2024-09-25 06:36:15.421350

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: agm045406030).

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 agm045406030
data_agm045406030
_cell_length_a     5.54671
_cell_length_b     6.19153
_cell_length_c     6.24469
_cell_angle_alpha  72.59003
_cell_angle_beta   77.44795
_cell_angle_gamma  63.94688
_cell_volume       182.91516
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.08210 0.16669 0.32922 1.00000
  Pd2 Pd 0.91790 0.83331 0.67078 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.24787 0.50829 0.99964 1.00000
  Pd5 Pd 0.16435 0.33017 0.67015 1.00000
  Pd6 Pd 0.33355 0.66820 0.33194 1.00000
  Pd7 Pd 0.75213 0.49171 0.00036 1.00000
  Pd8 Pd 0.66645 0.33180 0.66806 1.00000
  Pd9 Pd 0.83565 0.66983 0.32985 1.00000
  Pt1 Pt 0.41756 0.83487 0.66699 1.00000
  Pt2 Pt 0.58244 0.16513 0.33301 1.00000
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