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HEAS Data Platform · Materials Science Database

Na3ZnNiPdO6

Alexandria ALEX

Alex-ID: agm010958985 · Space group: Cm (#8)

Basic Information

Formula
Na3ZnNiPdO6
Alex-ID
agm010958985
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.27
ų
Cell a
8.3150
Å
Cell b
8.3150
Å
Cell c
5.6757
Å
α angle
70.66
°
β angle
109.34
°
γ angle
158.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ZnNiPdO6
Na
3.00 · 25.0%
Zn
1.00 · 8.3%
Ni
1.00 · 8.3%
Pd
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.3876
eV/atom
Corrected total energy
-62.6120
eV
Raw total energy
-56.2342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1023
eV
DOS at Fermi level
4.4305
Total magnetisation
1.3508
μB

Additional Information

Prototype ID

ABCD3E6_14_spg8

Decomposition

Na2PdO3 Na5Ni3(PdO5)2 Na3O4 ZnO Na2Zn2O3

Computed at

2025-03-01 17:56:13

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: agm010958985).

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 agm010958985
data_agm010958985
_cell_length_a     8.31496
_cell_length_b     8.31496
_cell_length_c     5.67568
_cell_angle_alpha  70.66025
_cell_angle_beta   109.33975
_cell_angle_gamma  158.85638
_cell_volume       133.27046
_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
  Na1 Na 0.33681 0.66319 0.00251 1.00000
  Na2 Na 0.99916 0.00084 0.99479 1.00000
  Na3 Na 0.66568 0.33432 0.00132 1.00000
  Zn1 Zn 0.84022 0.15978 0.50301 1.00000
  Ni1 Ni 0.49712 0.50288 0.49506 1.00000
  Pd1 Pd 0.16577 0.83423 0.50115 1.00000
  O1 O 0.92648 0.07352 0.29041 1.00000
  O2 O 0.59250 0.40750 0.29446 1.00000
  O3 O 0.25212 0.74788 0.30939 1.00000
  O4 O 0.07711 0.92289 0.68714 1.00000
  O5 O 0.73773 0.26227 0.71062 1.00000
  O6 O 0.41346 0.58654 0.71014 1.00000
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