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HEAS Data Platform · Materials Science Database

Zn5(NiPd6)2

Alexandria ALEX

Alex-ID: agm003370484 · Space group: C2/m (#12)

Basic Information

Formula
Zn5(NiPd6)2
Alex-ID
agm003370484
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.72
ų
Cell a
7.6804
Å
Cell b
6.9381
Å
Cell c
6.4843
Å
α angle
89.05
°
β angle
90.00
°
γ angle
123.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(NiPd6)2
Zn
5.00 · 26.3%
Ni
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.2082
eV/atom
Corrected total energy
-84.2290
eV
Raw total energy
-84.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.9678
Total magnetisation
1.4163
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

ZnPd8 ZnPd2 Ni

Computed at

2022-02-07 07:34:47.477309

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: agm003370484).

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 agm003370484
data_agm003370484
_cell_length_a     7.68038
_cell_length_b     6.93805
_cell_length_c     6.48432
_cell_angle_alpha  89.04770
_cell_angle_beta   90.00000
_cell_angle_gamma  123.60723
_cell_volume       287.71729
_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 0.23211 0.46422 0.56088 1.00000
  Zn2 Zn 0.30419 0.60837 0.02286 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.69581 0.39163 0.97714 1.00000
  Zn5 Zn 0.76789 0.53578 0.43912 1.00000
  Ni1 Ni 0.67503 1.00000 0.00000 1.00000
  Ni2 Ni 0.32497 0.00000 1.00000 1.00000
  Pd1 Pd 0.90906 0.81811 0.12529 1.00000
  Pd2 Pd 0.03465 0.71488 0.75886 1.00000
  Pd3 Pd 0.68024 0.71488 0.75886 1.00000
  Pd4 Pd 0.17247 0.75038 0.34604 1.00000
  Pd5 Pd 0.57790 0.75038 0.34604 1.00000
  Pd6 Pd 0.43493 0.86987 0.68797 1.00000
  Pd7 Pd 0.56507 0.13013 0.31203 1.00000
  Pd8 Pd 0.82753 0.24962 0.65396 1.00000
  Pd9 Pd 0.42210 0.24962 0.65396 1.00000
  Pd10 Pd 0.96535 0.28512 0.24114 1.00000
  Pd11 Pd 0.31976 0.28512 0.24114 1.00000
  Pd12 Pd 0.09094 0.18189 0.87471 1.00000
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