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HEAS Data Platform · Materials Science Database

Na4FeNi2PdO8

Alexandria ALEX

Alex-ID: agm010347775 · Space group: Cm (#8)

Basic Information

Formula
Na4FeNi2PdO8
Alex-ID
agm010347775
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.98
ų
Cell a
5.5914
Å
Cell b
5.5914
Å
Cell c
10.8201
Å
α angle
82.35
°
β angle
97.65
°
γ angle
148.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4FeNi2PdO8
Na
4.00 · 25.0%
Fe
1.00 · 6.3%
Ni
2.00 · 12.5%
Pd
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.3618
eV/atom
Corrected total energy
-91.9546
eV
Raw total energy
-79.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1235
eV
DOS at Fermi level
4.1134
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na5FeNi2(PdO5)2 NaNiO2 NaFeO2

Computed at

2025-01-01 01:53:28

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: agm010347775).

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 agm010347775
data_agm010347775
_cell_length_a     5.59138
_cell_length_b     5.59138
_cell_length_c     10.82011
_cell_angle_alpha  82.34927
_cell_angle_beta   97.65073
_cell_angle_gamma  148.71374
_cell_volume       173.98419
_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 0.99736 0.00264 0.00246 1.00000
  Na2 Na 0.49985 0.50015 0.75899 1.00000
  Na3 Na 0.00675 0.99325 0.49683 1.00000
  Na4 Na 0.49625 0.50375 0.24154 1.00000
  Fe1 Fe 0.25424 0.74576 0.36650 1.00000
  Ni1 Ni 0.74482 0.25518 0.11981 1.00000
  Ni2 Ni 0.24422 0.75578 0.88131 1.00000
  Pd1 Pd 0.75353 0.24647 0.62612 1.00000
  O1 O 0.84304 0.15696 0.80412 1.00000
  O2 O 0.35922 0.64078 0.56740 1.00000
  O3 O 0.85713 0.14287 0.31975 1.00000
  O4 O 0.34563 0.65437 0.06130 1.00000
  O5 O 0.66109 0.33891 0.44008 1.00000
  O6 O 0.15059 0.84941 0.19192 1.00000
  O7 O 0.64150 0.35850 0.93912 1.00000
  O8 O 0.14705 0.85295 0.68275 1.00000
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