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Zn2NiPd5Au2

Alexandria ALEX

Alex-ID: agm005140184 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zn2NiPd5Au2
Alex-ID
agm005140184
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
318.20
ų
Cell a
3.7757
Å
Cell b
9.1801
Å
Cell c
9.1801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2NiPd5Au2
Zn
4.00 · 20.0%
Ni
2.00 · 10.0%
Pd
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
-0.0888
eV/atom
Corrected total energy
-83.4948
eV
Raw total energy
-83.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.4500
Total magnetisation
2.6233
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZnPd2Au ZnPd2 Ni PdAu

Computed at

2022-07-15 02:33:39.781210

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: agm005140184).

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 agm005140184
data_agm005140184
_cell_length_a     3.77570
_cell_length_b     9.18013
_cell_length_c     9.18013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.19653
_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 0.00000 0.12950 0.62950 1.00000
  Zn2 Zn 0.00000 0.87050 0.37050 1.00000
  Zn3 Zn 0.00000 0.62950 0.87050 1.00000
  Zn4 Zn 0.00000 0.37050 0.12950 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19051 0.08333 1.00000
  Pd2 Pd 0.50000 0.80949 0.91667 1.00000
  Pd3 Pd 0.50000 0.08333 0.80949 1.00000
  Pd4 Pd 0.50000 0.69051 0.41667 1.00000
  Pd5 Pd 0.50000 0.91667 0.19051 1.00000
  Pd6 Pd 0.50000 0.30949 0.58333 1.00000
  Pd7 Pd 0.50000 0.58333 0.69051 1.00000
  Pd8 Pd 0.50000 0.41667 0.30949 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.66774 0.16774 1.00000
  Au2 Au 0.00000 0.33226 0.83226 1.00000
  Au3 Au 0.00000 0.16774 0.33226 1.00000
  Au4 Au 0.00000 0.83226 0.66774 1.00000
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