Navigation

HEAS Data Platform · Materials Science Database

Na5Fe2Ni(PdO5)2

Alexandria ALEX

Alex-ID: agm010770710 · Space group: P1 (#1)

Basic Information

Formula
Na5Fe2Ni(PdO5)2
Alex-ID
agm010770710
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.19
ų
Cell a
5.3418
Å
Cell b
6.4748
Å
Cell c
7.1434
Å
α angle
106.06
°
β angle
96.86
°
γ angle
105.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Fe2Ni(PdO5)2
Na
5.00 · 25.0%
Fe
2.00 · 10.0%
Ni
1.00 · 5.0%
Pd
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.5278
eV/atom
Corrected total energy
-119.8291
eV
Raw total energy
-105.1762
eV

Electronic Structure

Indirect band gap
0.3103
eV
Direct band gap
0.4337
eV
DOS at Fermi level
0.7582
Total magnetisation
12.9999
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Na5FeNi2(PdO5)2 Na2PdO3 NaPd3O4 NaFeO2

Computed at

2025-01-26 18:13:05

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: agm010770710).

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 agm010770710
data_agm010770710
_cell_length_a     5.34175
_cell_length_b     6.47479
_cell_length_c     7.14343
_cell_angle_alpha  106.05511
_cell_angle_beta   96.86227
_cell_angle_gamma  105.17976
_cell_volume       224.18833
_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 0.19035 0.89130 0.39602 1.00000
  Na2 Na 0.99706 0.49852 0.99525 1.00000
  Na3 Na 0.80186 0.09928 0.60331 1.00000
  Na4 Na 0.60451 0.70334 0.20153 1.00000
  Na5 Na 0.40496 0.30651 0.80485 1.00000
  Fe1 Fe 0.20062 0.39206 0.39977 1.00000
  Fe2 Fe 0.39912 0.80744 0.79963 1.00000
  Ni1 Ni 0.00298 0.00313 0.99743 1.00000
  Pd1 Pd 0.59524 0.19413 0.19761 1.00000
  Pd2 Pd 0.80180 0.60337 0.60288 1.00000
  O1 O 0.47886 0.24896 0.46725 1.00000
  O2 O 0.31642 0.87963 0.08152 1.00000
  O3 O 0.11407 0.48403 0.68472 1.00000
  O4 O 0.90237 0.08185 0.28544 1.00000
  O5 O 0.70498 0.68163 0.87901 1.00000
  O6 O 0.88599 0.50928 0.31647 1.00000
  O7 O 0.69148 0.12642 0.92175 1.00000
  O8 O 0.48632 0.71630 0.51742 1.00000
  O9 O 0.29905 0.32876 0.12586 1.00000
  O10 O 0.12195 0.94403 0.72228 1.00000
Get direct link