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Zr(PdPt4)3

Alexandria ALEX

Alex-ID: agm044932495 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr(PdPt4)3
Alex-ID
agm044932495
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.43
ų
Cell a
3.9847
Å
Cell b
3.9847
Å
Cell c
15.9612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(PdPt4)3
Zr
1.00 · 6.3%
Pd
3.00 · 18.8%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.2521
eV/atom
Corrected total energy
-101.2168
eV
Raw total energy
-101.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.9863
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ZrPt8 Pd2Pt3 ZrPt3

Computed at

2024-11-03 07:18:18.492339

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: agm044932495).

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 agm044932495
data_agm044932495
_cell_length_a     3.98469
_cell_length_b     3.98469
_cell_length_c     15.96116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.42699
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.25410 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.74590 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.25218 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.74782 1.00000
  Pt5 Pt 0.50000 0.00000 0.12668 1.00000
  Pt6 Pt 0.50000 0.00000 0.37709 1.00000
  Pt7 Pt 0.50000 0.00000 0.62291 1.00000
  Pt8 Pt 0.50000 0.00000 0.87332 1.00000
  Pt9 Pt 0.00000 0.50000 0.12668 1.00000
  Pt10 Pt 0.00000 0.50000 0.37709 1.00000
  Pt11 Pt 0.00000 0.50000 0.62291 1.00000
  Pt12 Pt 0.00000 0.50000 0.87332 1.00000
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