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ZrNi2Pd

Alexandria ALEX

Alex-ID: agm005762002 · Space group: Cmcm (#63)

Basic Information

Formula
ZrNi2Pd
Alex-ID
agm005762002
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.77
ų
Cell a
3.5068
Å
Cell b
4.5008
Å
Cell c
8.0356
Å
α angle
90.00
°
β angle
102.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNi2Pd
Zr
2.00 · 25.0%
Ni
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-52.6780
eV
Raw total energy
-52.6780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
4.7821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8344_spg63

Decomposition

ZrNi3 ZrPd3

Computed at

2023-07-13 00:19:23.132351

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: agm005762002).

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 agm005762002
data_agm005762002
_cell_length_a     3.50681
_cell_length_b     4.50083
_cell_length_c     8.03556
_cell_angle_alpha  90.00000
_cell_angle_beta   102.60367
_cell_angle_gamma  90.00000
_cell_volume       123.77347
_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 0.61509 0.75000 0.73018 1.00000
  Zr2 Zr 0.38491 0.25000 0.26982 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.24077 0.75000 0.98153 1.00000
  Ni4 Ni 0.75923 0.25000 0.01847 1.00000
  Pd1 Pd 0.14353 0.25000 0.78705 1.00000
  Pd2 Pd 0.85647 0.75000 0.21295 1.00000
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