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NaUN3O11

Alexandria ALEX

Alex-ID: agm005287191 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
NaUN3O11
Alex-ID
agm005287191
Elements
4
Sites
64
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,094.88
ų
Cell a
10.3068
Å
Cell b
10.3068
Å
Cell c
10.3068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUN3O11
Na
4.00 · 6.3%
U
4.00 · 6.3%
N
12.00 · 18.8%
O
44.00 · 68.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7267
eV/atom
Corrected total energy
-474.5256
eV
Raw total energy
-443.6249
eV

Electronic Structure

Indirect band gap
2.5134
eV
Direct band gap
2.5134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D11_11_spg198

Decomposition

NaUN3O11

Computed at

2023-03-27 14:49:43.041809

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: agm005287191).

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 agm005287191
data_agm005287191
_cell_length_a     10.30677
_cell_length_b     10.30677
_cell_length_c     10.30677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1094.88305
_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 0.28598 0.28598 0.28598 1.00000
  Na2 Na 0.71402 0.78598 0.21402 1.00000
  Na3 Na 0.78598 0.21402 0.71402 1.00000
  Na4 Na 0.21402 0.71402 0.78598 1.00000
  U1 U 0.54209 0.04209 0.45791 1.00000
  U2 U 0.04209 0.45791 0.54209 1.00000
  U3 U 0.45791 0.54209 0.04209 1.00000
  U4 U 0.95791 0.95791 0.95791 1.00000
  N1 N 0.47378 0.28633 0.58956 1.00000
  N2 N 0.41044 0.97378 0.21367 1.00000
  N3 N 0.78633 0.91044 0.52622 1.00000
  N4 N 0.97378 0.21367 0.41044 1.00000
  N5 N 0.91044 0.52622 0.78633 1.00000
  N6 N 0.28633 0.58956 0.47378 1.00000
  N7 N 0.52622 0.78633 0.91044 1.00000
  N8 N 0.58956 0.47378 0.28633 1.00000
  N9 N 0.21367 0.41044 0.97378 1.00000
  N10 N 0.02622 0.71367 0.08956 1.00000
  N11 N 0.08956 0.02622 0.71367 1.00000
  N12 N 0.71367 0.08956 0.02622 1.00000
  O1 O 0.45214 0.39173 0.63686 1.00000
  O2 O 0.36314 0.95214 0.10827 1.00000
  O3 O 0.89173 0.86314 0.54786 1.00000
  O4 O 0.95214 0.10827 0.36314 1.00000
  O5 O 0.86314 0.54786 0.89173 1.00000
  O6 O 0.39173 0.63686 0.45214 1.00000
  O7 O 0.54786 0.89173 0.86314 1.00000
  O8 O 0.63686 0.45214 0.39173 1.00000
  O9 O 0.10827 0.36314 0.95214 1.00000
  O10 O 0.04786 0.60827 0.13686 1.00000
  O11 O 0.13686 0.04786 0.60827 1.00000
  O12 O 0.60827 0.13686 0.04786 1.00000
  O13 O 0.40599 0.23656 0.49579 1.00000
  O14 O 0.50421 0.90599 0.26344 1.00000
  O15 O 0.73656 0.00421 0.59401 1.00000
  O16 O 0.90599 0.26344 0.50421 1.00000
  O17 O 0.00421 0.59401 0.73656 1.00000
  O18 O 0.23656 0.49579 0.40599 1.00000
  O19 O 0.59401 0.73656 0.00421 1.00000
  O20 O 0.49579 0.40599 0.23656 1.00000
  O21 O 0.26344 0.50421 0.90599 1.00000
  O22 O 0.09401 0.76344 0.99579 1.00000
  O23 O 0.99579 0.09401 0.76344 1.00000
  O24 O 0.76344 0.99579 0.09401 1.00000
  O25 O 0.56785 0.21109 0.62813 1.00000
  O26 O 0.37187 0.06785 0.28891 1.00000
  O27 O 0.71109 0.87187 0.43215 1.00000
  O28 O 0.06785 0.28891 0.37187 1.00000
  O29 O 0.87187 0.43215 0.71109 1.00000
  O30 O 0.21109 0.62813 0.56785 1.00000
  O31 O 0.43215 0.71109 0.87187 1.00000
  O32 O 0.62813 0.56785 0.21109 1.00000
  O33 O 0.28891 0.37187 0.06785 1.00000
  O34 O 0.93215 0.78891 0.12813 1.00000
  O35 O 0.12813 0.93215 0.78891 1.00000
  O36 O 0.78891 0.12813 0.93215 1.00000
  O37 O 0.44153 0.94153 0.55847 1.00000
  O38 O 0.94153 0.55847 0.44153 1.00000
  O39 O 0.55847 0.44153 0.94153 1.00000
  O40 O 0.05847 0.05847 0.05847 1.00000
  O41 O 0.64267 0.14267 0.35733 1.00000
  O42 O 0.14267 0.35733 0.64267 1.00000
  O43 O 0.35733 0.64267 0.14267 1.00000
  O44 O 0.85733 0.85733 0.85733 1.00000
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