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Na8UO4

Alexandria ALEX

Alex-ID: agm098005386 · Space group: Cm (#8)

Basic Information

Formula
Na8UO4
Alex-ID
agm098005386
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
287.92
ų
Cell a
3.4399
Å
Cell b
10.0733
Å
Cell c
10.2478
Å
α angle
55.87
°
β angle
89.91
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8UO4
Na
8.00 · 61.5%
U
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.3340
eV/atom
Formation energy
-1.3593
eV/atom
Corrected total energy
-59.3442
eV
Raw total energy
-56.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.4513
Total magnetisation
2.3015
μB

Additional Information

Prototype ID

AB4C8_1288_spg8

Decomposition

Na3UO4 Na

Computed at

2025-06-17 21:36:42

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: agm098005386).

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 agm098005386
data_agm098005386
_cell_length_a     3.43987
_cell_length_b     10.07329
_cell_length_c     10.24781
_cell_angle_alpha  55.87209
_cell_angle_beta   89.90828
_cell_angle_gamma  99.54555
_cell_volume       287.91842
_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 0.23664 0.32048 0.10535 1.00000
  Na2 Na 0.34578 0.54754 0.17595 1.00000
  Na3 Na 0.85488 0.56131 0.42665 1.00000
  Na4 Na 0.21319 0.27232 0.71937 1.00000
  Na5 Na 0.03345 0.90372 0.47058 1.00000
  Na6 Na 0.69459 0.23310 0.48530 1.00000
  Na7 Na 0.37444 0.59938 0.82378 1.00000
  Na8 Na 0.98464 0.82085 0.88665 1.00000
  U1 U 0.55746 0.95429 0.12595 1.00000
  O1 O 0.98697 0.80927 0.13486 1.00000
  O2 O 0.83730 0.52665 0.01597 1.00000
  O3 O 0.27518 0.39832 0.45054 1.00000
  O4 O 0.10547 0.05278 0.17905 1.00000
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