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Zr2(PdPt)5

Alexandria ALEX

Alex-ID: agm003373489 · Space group: C2/m (#12)

Basic Information

Formula
Zr2(PdPt)5
Alex-ID
agm003373489
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.73
ų
Cell a
4.0194
Å
Cell b
6.3413
Å
Cell c
9.0106
Å
α angle
115.15
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(PdPt)5
Zr
2.00 · 16.7%
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-81.0998
eV
Raw total energy
-81.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
7.3651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Zr(Pd3Pt)2 ZrPd8 ZrPt3

Computed at

2022-02-08 22:20:43.366122

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: agm003373489).

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 agm003373489
data_agm003373489
_cell_length_a     4.01937
_cell_length_b     6.34128
_cell_length_c     9.01063
_cell_angle_alpha  115.14873
_cell_angle_beta   90.00000
_cell_angle_gamma  108.47682
_cell_volume       194.73424
_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 0.08519 0.17038 0.75040 1.00000
  Zr2 Zr 0.91481 0.82962 0.24960 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.66471 0.32942 0.00116 1.00000
  Pd3 Pd 0.58237 0.16475 0.24965 1.00000
  Pd4 Pd 0.41763 0.83525 0.75035 1.00000
  Pd5 Pd 0.33529 0.67058 0.99884 1.00000
  Pt1 Pt 0.16628 0.33257 0.49747 1.00000
  Pt2 Pt 0.74664 0.49328 0.75016 1.00000
  Pt3 Pt 0.25336 0.50672 0.24984 1.00000
  Pt4 Pt 0.83372 0.66743 0.50253 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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