Navigation

HEAS Data Platform · Materials Science Database

Na4Pd3O8

Alexandria ALEX

Alex-ID: agm005705178 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na4Pd3O8
Alex-ID
agm005705178
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.29
ų
Cell a
6.2245
Å
Cell b
6.2245
Å
Cell c
6.7898
Å
α angle
62.72
°
β angle
62.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pd3O8
Na
4.00 · 26.7%
Pd
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.2745
eV/atom
Corrected total energy
-79.6384
eV
Raw total energy
-74.0201
eV

Electronic Structure

Indirect band gap
0.6600
eV
Direct band gap
0.6600
eV
DOS at Fermi level
-0.4312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Na3Pd3O8 Na2PdO3 NaPd3O4

Computed at

2023-06-29 18:20:29.773891

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: agm005705178).

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 agm005705178
data_agm005705178
_cell_length_a     6.22445
_cell_length_b     6.22445
_cell_length_c     6.78985
_cell_angle_alpha  62.71829
_cell_angle_beta   62.71829
_cell_angle_gamma  60.00002
_cell_volume       193.29441
_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 0.35394 0.35394 0.93817 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.64606 0.64606 0.06183 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22338 0.22338 0.32987 1.00000
  O2 O 0.20430 0.74641 0.30288 1.00000
  O3 O 0.74641 0.74641 0.30288 1.00000
  O4 O 0.74641 0.20430 0.30288 1.00000
  O5 O 0.77662 0.77662 0.67013 1.00000
  O6 O 0.79570 0.25359 0.69712 1.00000
  O7 O 0.25359 0.25359 0.69712 1.00000
  O8 O 0.25359 0.79570 0.69712 1.00000
Get direct link