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Na2UNbO6

Alexandria ALEX

Alex-ID: agm017608058 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2UNbO6
Alex-ID
agm017608058
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
267.17
ų
Cell a
5.7929
Å
Cell b
5.6803
Å
Cell c
9.9171
Å
α angle
54.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UNbO6
Na
4.00 · 20.0%
U
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-3.0476
eV/atom
Corrected total energy
-168.4421
eV
Raw total energy
-160.0146
eV

Electronic Structure

Indirect band gap
0.2586
eV
Direct band gap
0.2837
eV
DOS at Fermi level
5.3768
Total magnetisation
2.0215
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

NaUO3 NaNbO3

Computed at

2024-11-13 03:21:41.445751

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: agm017608058).

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 agm017608058
data_agm017608058
_cell_length_a     5.79292
_cell_length_b     5.68029
_cell_length_c     9.91715
_cell_angle_alpha  54.95649
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.17030
_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 0.96950 0.75741 0.24915 1.00000
  Na2 Na 0.53050 0.75741 0.74915 1.00000
  Na3 Na 0.03050 0.24259 0.75085 1.00000
  Na4 Na 0.46950 0.24259 0.25085 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.69915 0.82816 0.45760 1.00000
  O2 O 0.80085 0.82816 0.95760 1.00000
  O3 O 0.30085 0.17184 0.54240 1.00000
  O4 O 0.19915 0.17184 0.04240 1.00000
  O5 O 0.71554 0.25852 0.04492 1.00000
  O6 O 0.78446 0.25852 0.54492 1.00000
  O7 O 0.28446 0.74148 0.95508 1.00000
  O8 O 0.21554 0.74148 0.45508 1.00000
  O9 O 0.52358 0.65717 0.25864 1.00000
  O10 O 0.97642 0.65717 0.75864 1.00000
  O11 O 0.47642 0.34283 0.74136 1.00000
  O12 O 0.02358 0.34283 0.24136 1.00000
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