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Zr(PdPt)2

Alexandria ALEX

Alex-ID: agm002952099 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(PdPt)2
Alex-ID
agm002952099
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.55
ų
Cell a
3.7040
Å
Cell b
3.7040
Å
Cell c
7.1004
Å
α angle
74.88
°
β angle
74.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(PdPt)2
Zr
1.00 · 20.0%
Pd
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5113
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-32.4495
eV
Raw total energy
-32.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
3.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ZrPd4Pt ZrPt3

Computed at

2016-12-11 13:00:36

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: agm002952099).

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 agm002952099
data_agm002952099
_cell_length_a     3.70403
_cell_length_b     3.70403
_cell_length_c     7.10041
_cell_angle_alpha  74.88057
_cell_angle_beta   74.88057
_cell_angle_gamma  90.00000
_cell_volume       90.54669
_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 0.40255 0.40255 0.19490 1.00000
  Pd2 Pd 0.59745 0.59745 0.80510 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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