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Na11U5O16

Alexandria ALEX

Alex-ID: agm005283089 · Space group: P4_232 (#208)

Alexandria Database API

Basic Information

Formula
Na11U5O16
Alex-ID
agm005283089
Elements
3
Sites
64
Space group
P4_232 (#208)
Crystal system
cubic
Volume
906.99
ų
Cell a
9.6798
Å
Cell b
9.6798
Å
Cell c
9.6798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na11U5O16
Na
22.00 · 34.4%
U
10.00 · 15.6%
O
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-2.6825
eV/atom
Corrected total energy
-472.2421
eV
Raw total energy
-449.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.1465
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A5B11C16_0_spg208

Decomposition

Na3UO4 Na UO2

Computed at

2024-10-13 12:08:56

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: agm005283089).

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 agm005283089
data_agm005283089
_cell_length_a     9.67981
_cell_length_b     9.67981
_cell_length_c     9.67981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       906.98538
_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 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.75000 0.25000 1.00000
  Na3 Na 0.25000 0.25000 0.75000 1.00000
  Na4 Na 0.75000 0.25000 0.25000 1.00000
  Na5 Na 0.25000 0.00000 0.50000 1.00000
  Na6 Na 0.75000 0.00000 0.50000 1.00000
  Na7 Na 0.00000 0.50000 0.25000 1.00000
  Na8 Na 0.00000 0.50000 0.75000 1.00000
  Na9 Na 0.50000 0.75000 0.00000 1.00000
  Na10 Na 0.50000 0.25000 0.00000 1.00000
  Na11 Na 0.23421 0.00000 0.00000 1.00000
  Na12 Na 0.73421 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.50000 0.26579 1.00000
  Na14 Na 0.50000 0.50000 0.73421 1.00000
  Na15 Na 0.50000 0.73421 0.50000 1.00000
  Na16 Na 0.50000 0.26579 0.50000 1.00000
  Na17 Na 0.00000 0.23421 0.00000 1.00000
  Na18 Na 0.00000 0.00000 0.23421 1.00000
  Na19 Na 0.00000 0.76579 0.00000 1.00000
  Na20 Na 0.00000 0.00000 0.76579 1.00000
  Na21 Na 0.76579 0.00000 0.00000 1.00000
  Na22 Na 0.26579 0.50000 0.50000 1.00000
  U1 U 0.25000 0.25000 0.25000 1.00000
  U2 U 0.75000 0.25000 0.75000 1.00000
  U3 U 0.75000 0.75000 0.25000 1.00000
  U4 U 0.25000 0.75000 0.75000 1.00000
  U5 U 0.25000 0.50000 0.00000 1.00000
  U6 U 0.75000 0.50000 0.00000 1.00000
  U7 U 0.50000 0.00000 0.25000 1.00000
  U8 U 0.50000 0.00000 0.75000 1.00000
  U9 U 0.00000 0.75000 0.50000 1.00000
  U10 U 0.00000 0.25000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.50000 0.00000 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
  O9 O 0.75073 0.27362 0.98290 1.00000
  O10 O 0.25073 0.51710 0.77362 1.00000
  O11 O 0.25073 0.48290 0.22638 1.00000
  O12 O 0.48290 0.77362 0.74927 1.00000
  O13 O 0.51710 0.77362 0.25073 1.00000
  O14 O 0.22638 0.25073 0.48290 1.00000
  O15 O 0.77362 0.74927 0.48290 1.00000
  O16 O 0.98290 0.75073 0.27362 1.00000
  O17 O 0.27362 0.98290 0.75073 1.00000
  O18 O 0.72638 0.01710 0.75073 1.00000
  O19 O 0.98290 0.24927 0.72638 1.00000
  O20 O 0.72638 0.98290 0.24927 1.00000
  O21 O 0.01710 0.24927 0.27362 1.00000
  O22 O 0.01710 0.75073 0.72638 1.00000
  O23 O 0.27362 0.01710 0.24927 1.00000
  O24 O 0.75073 0.72638 0.01710 1.00000
  O25 O 0.24927 0.27362 0.01710 1.00000
  O26 O 0.24927 0.72638 0.98290 1.00000
  O27 O 0.77362 0.25073 0.51710 1.00000
  O28 O 0.22638 0.74927 0.51710 1.00000
  O29 O 0.48290 0.22638 0.25073 1.00000
  O30 O 0.51710 0.22638 0.74927 1.00000
  O31 O 0.74927 0.48290 0.77362 1.00000
  O32 O 0.74927 0.51710 0.22638 1.00000
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