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NaUVO6

Alexandria ALEX

Alex-ID: agm005080635 · Space group: C2 (#5)

Basic Information

Formula
NaUVO6
Alex-ID
agm005080635
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
132.57
ų
Cell a
5.6607
Å
Cell b
5.6607
Å
Cell c
5.1201
Å
α angle
91.35
°
β angle
88.65
°
γ angle
54.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUVO6
Na
1.00 · 11.1%
U
1.00 · 11.1%
V
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-2.8734
eV/atom
Corrected total energy
-77.3361
eV
Raw total energy
-71.4403
eV

Electronic Structure

Indirect band gap
2.1515
eV
Direct band gap
2.2110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NaVO3 UO3

Computed at

2022-12-17 21:57:23.074159

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: agm005080635).

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 agm005080635
data_agm005080635
_cell_length_a     5.66071
_cell_length_b     5.66071
_cell_length_c     5.12006
_cell_angle_alpha  91.34934
_cell_angle_beta   88.65086
_cell_angle_gamma  54.01156
_cell_volume       132.57220
_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 0.01068 0.01071 0.99999 1.00000
  U1 U 0.32806 0.32808 0.49999 1.00000
  V1 V 0.63744 0.63745 0.49999 1.00000
  O1 O 0.97190 0.38940 0.29297 1.00000
  O2 O 0.38936 0.97193 0.70701 1.00000
  O3 O 0.64817 0.38328 0.69867 1.00000
  O4 O 0.00420 0.62675 0.71620 1.00000
  O5 O 0.38323 0.64821 0.30130 1.00000
  O6 O 0.62672 0.00423 0.28378 1.00000
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