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UO5

Alexandria ALEX

Alex-ID: agm005258643 · Space group: I4/m (#87)

Basic Information

Formula
UO5
Alex-ID
agm005258643
Elements
2
Sites
6
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
107.34
ų
Cell a
5.4553
Å
Cell b
5.4553
Å
Cell c
5.4553
Å
α angle
98.74
°
β angle
98.74
°
γ angle
134.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UO5
U
1.00 · 16.7%
O
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5833
eV/atom
Formation energy
-1.8329
eV/atom
Corrected total energy
-47.0764
eV
Raw total energy
-43.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0906
eV
DOS at Fermi level
4.1304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

UO3 O2

Computed at

2024-10-10 09:30:54

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: agm005258643).

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 agm005258643
data_agm005258643
_cell_length_a     5.45526
_cell_length_b     5.45526
_cell_length_c     5.45526
_cell_angle_alpha  98.73988
_cell_angle_beta   98.73988
_cell_angle_gamma  134.11513
_cell_volume       107.33657
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.74962 0.06628 0.81590 1.00000
  O2 O 0.25038 0.93372 0.18410 1.00000
  O3 O 0.06628 0.25038 0.31666 1.00000
  O4 O 0.93372 0.74962 0.68334 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
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