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ZnPd2Pt9

Alexandria ALEX

Alex-ID: agm044253511 · Space group: P-1 (#2)

Basic Information

Formula
ZnPd2Pt9
Alex-ID
agm044253511
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.38
ų
Cell a
4.8500
Å
Cell b
6.2593
Å
Cell c
6.2379
Å
α angle
84.32
°
β angle
82.42
°
γ angle
82.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd2Pt9
Zn
1.00 · 8.3%
Pd
2.00 · 16.7%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-67.5648
eV
Raw total energy
-67.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
18.7256
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_175_spg2

Decomposition

ZnPd2Pt3 PdPt4 ZnPt3

Computed at

2025-01-07 06:36:09

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: agm044253511).

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 agm044253511
data_agm044253511
_cell_length_a     4.85003
_cell_length_b     6.25933
_cell_length_c     6.23788
_cell_angle_alpha  84.32061
_cell_angle_beta   82.42463
_cell_angle_gamma  82.29154
_cell_volume       185.38245
_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 0.25098 0.91969 0.58860 1.00000
  Pd2 Pd 0.74902 0.08031 0.41140 1.00000
  Pt1 Pt 0.25152 0.58674 0.91889 1.00000
  Pt2 Pt 0.74848 0.41326 0.08111 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.75802 0.75193 0.75155 1.00000
  Pt5 Pt 0.50381 0.16313 0.83615 1.00000
  Pt6 Pt 0.00186 0.33224 0.66811 1.00000
  Pt7 Pt 0.24198 0.24807 0.24845 1.00000
  Pt8 Pt 0.99814 0.66776 0.33189 1.00000
  Pt9 Pt 0.49619 0.83687 0.16385 1.00000
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