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NaU2O6

Alexandria ALEX

Alex-ID: agm005692261 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
NaU2O6
Alex-ID
agm005692261
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
392.55
ų
Cell a
4.9576
Å
Cell b
9.5619
Å
Cell c
9.5619
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU2O6
Na
3.00 · 11.1%
U
6.00 · 22.2%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-3.4030
eV/atom
Corrected total energy
-252.8142
eV
Raw total energy
-240.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.8662
Total magnetisation
3.0103
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

Na2U2O7 U3O8 Na3U4O12

Computed at

2023-07-09 02:13:12.893153

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: agm005692261).

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 agm005692261
data_agm005692261
_cell_length_a     4.95762
_cell_length_b     9.56195
_cell_length_c     9.56194
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       392.55126
_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 0.48070 0.33333 0.66667 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.51930 0.66667 0.33333 1.00000
  U1 U 1.00000 0.65245 0.65245 1.00000
  U2 U 0.50000 0.31995 0.31995 1.00000
  U3 U 0.00000 1.00000 0.34755 1.00000
  U4 U 0.50000 0.68005 0.00000 1.00000
  U5 U 0.50000 0.00000 0.68005 1.00000
  U6 U 0.00000 0.34755 1.00000 1.00000
  O1 O 0.22839 0.75217 0.86101 1.00000
  O2 O 0.72384 0.57801 0.80076 1.00000
  O3 O 0.24866 0.45316 0.54142 1.00000
  O4 O 0.24866 0.45857 0.91173 1.00000
  O5 O 0.72384 0.22276 0.42199 1.00000
  O6 O 0.22839 0.10884 0.24783 1.00000
  O7 O 0.72384 0.19924 0.77724 1.00000
  O8 O 0.77161 0.89116 0.13899 1.00000
  O9 O 0.24866 0.08827 0.54684 1.00000
  O10 O 0.22839 0.13899 0.89116 1.00000
  O11 O 0.27616 0.77724 0.19924 1.00000
  O12 O 0.75134 0.91173 0.45858 1.00000
  O13 O 0.75134 0.54684 0.08827 1.00000
  O14 O 0.27616 0.80076 0.57801 1.00000
  O15 O 0.77161 0.86101 0.75217 1.00000
  O16 O 0.27616 0.42199 0.22276 1.00000
  O17 O 0.75134 0.54143 0.45316 1.00000
  O18 O 0.77161 0.24783 0.10884 1.00000
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