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Na2U(PdO3)2

Alexandria ALEX

Alex-ID: agm004582001 · Space group: C2/m (#12)

Basic Information

Formula
Na2U(PdO3)2
Alex-ID
agm004582001
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.18
ų
Cell a
5.4956
Å
Cell b
5.4956
Å
Cell c
6.4556
Å
α angle
105.06
°
β angle
105.06
°
γ angle
113.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2U(PdO3)2
Na
2.00 · 18.2%
U
1.00 · 9.1%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-2.0972
eV/atom
Corrected total energy
-77.1304
eV
Raw total energy
-72.9166
eV

Electronic Structure

Indirect band gap
0.7209
eV
Direct band gap
0.8514
eV
DOS at Fermi level
-0.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_30_spg12

Decomposition

Na2UO4 PdO

Computed at

2022-06-24 17:13:34.178996

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: agm004582001).

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 agm004582001
data_agm004582001
_cell_length_a     5.49555
_cell_length_b     5.49555
_cell_length_c     6.45557
_cell_angle_alpha  105.05625
_cell_angle_beta   105.05625
_cell_angle_gamma  113.09612
_cell_volume       158.17719
_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 0.81936 0.18064 0.00000 1.00000
  Na2 Na 0.18064 0.81936 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33440 0.66560 0.50000 1.00000
  Pd2 Pd 0.66560 0.33440 0.50000 1.00000
  O1 O 0.74215 0.74215 0.69064 1.00000
  O2 O 0.01682 0.34594 0.73130 1.00000
  O3 O 0.25785 0.25785 0.30936 1.00000
  O4 O 0.34594 0.01682 0.73130 1.00000
  O5 O 0.98318 0.65406 0.26870 1.00000
  O6 O 0.65406 0.98318 0.26870 1.00000
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