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Na3Ni(PdO3)2

Alexandria ALEX

Alex-ID: agm035915523 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ni(PdO3)2
Alex-ID
agm035915523
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.38
ų
Cell a
7.0952
Å
Cell b
7.0952
Å
Cell c
6.3956
Å
α angle
75.16
°
β angle
104.84
°
γ angle
153.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ni(PdO3)2
Na
3.00 · 25.0%
Ni
1.00 · 8.3%
Pd
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.2555
eV/atom
Corrected total energy
-64.9422
eV
Raw total energy
-58.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.5817
Total magnetisation
3.0515
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Na2PdO3 Na2NiPdO4 NaPd3O4

Computed at

2025-01-19 00:33:26

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: agm035915523).

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 agm035915523
data_agm035915523
_cell_length_a     7.09517
_cell_length_b     7.09517
_cell_length_c     6.39560
_cell_angle_alpha  75.15842
_cell_angle_beta   104.84158
_cell_angle_gamma  153.95876
_cell_volume       136.37544
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.33726 0.66274 0.66582 1.00000
  Na3 Na 0.66274 0.33726 0.33418 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33485 0.66515 0.17154 1.00000
  Pd2 Pd 0.66515 0.33485 0.82846 1.00000
  O1 O 0.84107 0.15893 0.38849 1.00000
  O2 O 0.17821 0.82179 0.05817 1.00000
  O3 O 0.15893 0.84107 0.61151 1.00000
  O4 O 0.51324 0.48676 0.72828 1.00000
  O5 O 0.48676 0.51324 0.27172 1.00000
  O6 O 0.82179 0.17821 0.94183 1.00000
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