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Zr6Ni2Pd

Alexandria ALEX

Alex-ID: agm005803448 · Space group: Immm (#71)

Basic Information

Formula
Zr6Ni2Pd
Alex-ID
agm005803448
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.65
ų
Cell a
7.7706
Å
Cell b
7.7706
Å
Cell c
7.7706
Å
α angle
99.30
°
β angle
116.10
°
γ angle
113.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Ni2Pd
Zr
12.00 · 66.7%
Ni
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-141.6812
eV
Raw total energy
-141.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
20.5815
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr2Ni Zr2Pd

Computed at

2023-07-08 22:25:48.176152

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: agm005803448).

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 agm005803448
data_agm005803448
_cell_length_a     7.77055
_cell_length_b     7.77055
_cell_length_c     7.77055
_cell_angle_alpha  99.29754
_cell_angle_beta   116.09969
_cell_angle_gamma  113.48471
_cell_volume       352.64862
_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 0.51018 0.80716 0.70302 1.00000
  Zr2 Zr 0.48982 0.19284 0.29698 1.00000
  Zr3 Zr 0.10414 0.80716 0.29698 1.00000
  Zr4 Zr 0.89586 0.19284 0.70302 1.00000
  Zr5 Zr 0.80700 0.04078 0.23378 1.00000
  Zr6 Zr 0.19300 0.95922 0.76622 1.00000
  Zr7 Zr 0.19300 0.42677 0.23378 1.00000
  Zr8 Zr 0.80700 0.57323 0.76622 1.00000
  Zr9 Zr 0.70124 0.32726 0.02849 1.00000
  Zr10 Zr 0.29876 0.67274 0.97151 1.00000
  Zr11 Zr 0.29876 0.32726 0.62602 1.00000
  Zr12 Zr 0.70124 0.67274 0.37398 1.00000
  Ni1 Ni 0.50000 0.12355 0.62355 1.00000
  Ni2 Ni 0.50000 0.87645 0.37645 1.00000
  Ni3 Ni 0.65204 0.65204 0.00000 1.00000
  Ni4 Ni 0.34796 0.34796 1.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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