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UO3

Alexandria ALEX

Alex-ID: agm005283215 · Space group: Pm (#6)

Basic Information

Formula
UO3
Alex-ID
agm005283215
Elements
2
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.43
ų
Cell a
4.2062
Å
Cell b
4.2110
Å
Cell c
19.7684
Å
α angle
84.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UO3
U
5.00 · 25.0%
O
15.00 · 75.0%

Energy & Stability

Energy above hull
0.3892
eV/atom
Formation energy
-3.2351
eV/atom
Corrected total energy
-195.5154
eV
Raw total energy
-184.9810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
13.4259
Total magnetisation
2.4535
μB

Additional Information

Prototype ID

AB3_1797_spg6

Decomposition

UO3

Computed at

2022-12-02 05:07:12

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: agm005283215).

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 agm005283215
data_agm005283215
_cell_length_a     4.20618
_cell_length_b     4.21103
_cell_length_c     19.76836
_cell_angle_alpha  84.33086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.43115
_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 0.45127 0.66506 1.00000
  U2 U 0.00000 0.35316 0.87721 1.00000
  U3 U 0.00000 0.26348 0.09626 1.00000
  U4 U 0.00000 0.65095 0.24155 1.00000
  U5 U 0.00000 0.54829 0.45365 1.00000
  O1 O 0.00000 0.29561 0.99813 1.00000
  O2 O 0.00000 0.40228 0.77075 1.00000
  O3 O 0.00000 0.49978 0.55921 1.00000
  O4 O 0.00000 0.59962 0.34562 1.00000
  O5 O 0.25200 0.66057 0.11926 1.00000
  O6 O 0.50000 0.54805 0.45338 1.00000
  O7 O 0.50000 0.35178 0.87981 1.00000
  O8 O 0.50000 0.65457 0.25024 1.00000
  O9 O 0.50000 0.45133 0.66530 1.00000
  O10 O 0.74800 0.66057 0.11926 1.00000
  O11 O 0.00000 0.04878 0.45226 1.00000
  O12 O 0.00000 0.95143 0.66477 1.00000
  O13 O 0.00000 0.86802 0.84489 1.00000
  O14 O 0.00000 0.83308 0.91991 1.00000
  O15 O 0.00000 0.16738 0.20733 1.00000
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