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ZnPdPt4

Alexandria ALEX

Alex-ID: agm005751234 · Space group: P-1 (#2)

Basic Information

Formula
ZnPdPt4
Alex-ID
agm005751234
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.07
ų
Cell a
9.2133
Å
Cell b
4.8270
Å
Cell c
8.3546
Å
α angle
106.78
°
β angle
138.86
°
γ angle
99.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPdPt4
Zn
2.00 · 16.7%
Pd
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-63.6693
eV
Raw total energy
-63.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
14.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3774_spg2

Decomposition

ZnPd2Pt3 PdPt4 ZnPt3

Computed at

2023-07-31 18:00:14.022337

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: agm005751234).

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 agm005751234
data_agm005751234
_cell_length_a     9.21331
_cell_length_b     4.82700
_cell_length_c     8.35458
_cell_angle_alpha  106.78139
_cell_angle_beta   138.85727
_cell_angle_gamma  99.88291
_cell_volume       184.06783
_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 0.36634 0.11606 0.82169 1.00000
  Zn2 Zn 0.63366 0.88394 0.17831 1.00000
  Pd1 Pd 0.87553 0.62547 0.83306 1.00000
  Pd2 Pd 0.12447 0.37453 0.16694 1.00000
  Pt1 Pt 0.62369 0.87176 0.49589 1.00000
  Pt2 Pt 0.62234 0.88394 0.84031 1.00000
  Pt3 Pt 0.86940 0.61763 0.49239 1.00000
  Pt4 Pt 0.86520 0.62651 0.16247 1.00000
  Pt5 Pt 0.37631 0.12824 0.50411 1.00000
  Pt6 Pt 0.13060 0.38237 0.50761 1.00000
  Pt7 Pt 0.37766 0.11606 0.15969 1.00000
  Pt8 Pt 0.13480 0.37349 0.83753 1.00000
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