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Zr2ZnPdPt5

Alexandria ALEX

Alex-ID: agm005175941 · Space group: I4/mcm (#140)

Basic Information

Formula
Zr2ZnPdPt5
Alex-ID
agm005175941
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
340.31
ų
Cell a
8.0568
Å
Cell b
8.0568
Å
Cell c
7.7422
Å
α angle
121.35
°
β angle
121.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnPdPt5
Zr
4.00 · 22.2%
Zn
2.00 · 11.1%
Pd
2.00 · 11.1%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.7374
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-111.2732
eV
Raw total energy
-111.2732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
12.6365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

ZrPt3 Zr7Pt10 ZnPd

Computed at

2023-01-19 22:57:50.272072

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: agm005175941).

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 agm005175941
data_agm005175941
_cell_length_a     8.05682
_cell_length_b     8.05682
_cell_length_c     7.74221
_cell_angle_alpha  121.35354
_cell_angle_beta   121.35354
_cell_angle_gamma  90.00000
_cell_volume       340.31470
_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 0.12082 0.37918 0.00000 1.00000
  Zr2 Zr 0.62082 0.12082 1.00000 1.00000
  Zr3 Zr 0.37918 0.87918 0.00000 1.00000
  Zr4 Zr 0.87918 0.62082 0.00000 1.00000
  Zn1 Zn 0.25000 0.25000 0.50000 1.00000
  Zn2 Zn 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.93618 0.43618 0.26756 1.00000
  Pt2 Pt 0.66863 0.16863 0.73244 1.00000
  Pt3 Pt 0.06382 0.56382 0.73244 1.00000
  Pt4 Pt 0.16863 0.06382 0.73244 1.00000
  Pt5 Pt 0.56382 0.66863 0.73244 1.00000
  Pt6 Pt 0.83137 0.93618 0.26756 1.00000
  Pt7 Pt 0.43618 0.33137 0.26756 1.00000
  Pt8 Pt 0.33137 0.83137 0.26756 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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