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Na2Al(PdO3)2

Alexandria ALEX

Alex-ID: agm004581995 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Al(PdO3)2
Alex-ID
agm004581995
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.28
ų
Cell a
5.2474
Å
Cell b
5.2474
Å
Cell c
5.8116
Å
α angle
99.58
°
β angle
99.58
°
γ angle
118.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al(PdO3)2
Na
2.00 · 18.2%
Al
1.00 · 9.1%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-1.7228
eV/atom
Corrected total energy
-65.4692
eV
Raw total energy
-61.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1573
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2AlPd3O8 Na3Pd3O8 NaPd3O4 NaAlO2

Computed at

2022-06-24 16:17:39.332020

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: agm004581995).

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 agm004581995
data_agm004581995
_cell_length_a     5.24739
_cell_length_b     5.24739
_cell_length_c     5.81163
_cell_angle_alpha  99.57861
_cell_angle_beta   99.57861
_cell_angle_gamma  118.96145
_cell_volume       132.28233
_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 0.82740 0.17260 0.00000 1.00000
  Na2 Na 0.17260 0.82740 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33439 0.66561 0.50000 1.00000
  Pd2 Pd 0.66561 0.33439 0.50000 1.00000
  O1 O 0.76012 0.76012 0.68731 1.00000
  O2 O 0.06045 0.38028 0.69072 1.00000
  O3 O 0.23988 0.23988 0.31269 1.00000
  O4 O 0.38028 0.06045 0.69072 1.00000
  O5 O 0.93955 0.61972 0.30928 1.00000
  O6 O 0.61972 0.93955 0.30928 1.00000
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