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Zn2NiSb2Pd

Alexandria ALEX

Alex-ID: agm011682006 · Space group: R3m (#160)

Basic Information

Formula
Zn2NiSb2Pd
Alex-ID
agm011682006
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
114.03
ų
Cell a
7.5348
Å
Cell b
7.5348
Å
Cell c
7.5348
Å
α angle
33.18
°
β angle
33.18
°
γ angle
33.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2NiSb2Pd
Zn
2.00 · 33.3%
Ni
1.00 · 16.7%
Sb
2.00 · 33.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-23.4768
eV
Raw total energy
-23.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

NiSb2 Zn2Pd

Computed at

2025-04-14 12:13:39

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: agm011682006).

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 agm011682006
data_agm011682006
_cell_length_a     7.53476
_cell_length_b     7.53476
_cell_length_c     7.53476
_cell_angle_alpha  33.17777
_cell_angle_beta   33.17777
_cell_angle_gamma  33.17777
_cell_volume       114.03401
_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 0.75258 0.75258 0.75258 1.00000
  Zn2 Zn 0.24522 0.24522 0.24522 1.00000
  Ni1 Ni 0.12524 0.12524 0.12524 1.00000
  Sb1 Sb 0.00552 0.00552 0.00552 1.00000
  Sb2 Sb 0.49625 0.49625 0.49625 1.00000
  Pd1 Pd 0.62425 0.62425 0.62425 1.00000
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