Navigation

HEAS Data Platform · Materials Science Database

Ba2NbPdO6

Alexandria ALEX

Alex-ID: agm002299345 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2NbPdO6
Alex-ID
agm002299345
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
142.86
ų
Cell a
5.8678
Å
Cell b
5.8678
Å
Cell c
5.8678
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NbPdO6
O
6.00 · 60.0%
Nb
1.00 · 10.0%
Ba
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-2.6068
eV/atom
Corrected total energy
-74.9255
eV
Raw total energy
-70.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5772
Total magnetisation
0.6985
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba4(PdO3)3 Ba5Nb4O15 BaPdO3 PdO

Computed at

2018-10-17 14:17:18

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: agm002299345).

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 agm002299345
data_agm002299345
_cell_length_a     5.86782
_cell_length_b     5.86782
_cell_length_c     5.86782
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       142.86151
_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
  O1 O 0.25713 0.74287 0.74287 1.00000
  O2 O 0.74287 0.25713 0.74287 1.00000
  O3 O 0.25713 0.74287 0.25713 1.00000
  O4 O 0.74287 0.74287 0.25713 1.00000
  O5 O 0.74287 0.25713 0.25713 1.00000
  O6 O 0.25713 0.25713 0.74287 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.25000 0.25000 0.25000 1.00000
  Ba2 Ba 0.75000 0.75000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link