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Zn4Ni2Pd

Alexandria ALEX

Alex-ID: agm005840367 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Ni2Pd
Alex-ID
agm005840367
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.91
ų
Cell a
5.0860
Å
Cell b
5.0860
Å
Cell c
5.0860
Å
α angle
113.42
°
β angle
107.53
°
γ angle
107.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Ni2Pd
Zn
4.00 · 57.1%
Ni
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.2386
eV/atom
Corrected total energy
-23.5440
eV
Raw total energy
-23.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
4.7784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Zn2Pd ZnNi

Computed at

2023-10-13 23:48:14

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: agm005840367).

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 agm005840367
data_agm005840367
_cell_length_a     5.08604
_cell_length_b     5.08604
_cell_length_c     5.08604
_cell_angle_alpha  113.42170
_cell_angle_beta   107.53283
_cell_angle_gamma  107.53283
_cell_volume       100.91484
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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