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UO3

Alexandria ALEX

Alex-ID: agm005227988 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
UO3
Alex-ID
agm005227988
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
220.56
ų
Cell a
5.2467
Å
Cell b
5.5469
Å
Cell c
7.5785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UO3
U
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-3.5278
eV/atom
Corrected total energy
-161.0961
eV
Raw total energy
-152.6686
eV

Electronic Structure

Indirect band gap
1.8936
eV
Direct band gap
1.9166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_62_spg62

Decomposition

UO3

Computed at

2022-12-01 14:09:31

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: agm005227988).

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 agm005227988
data_agm005227988
_cell_length_a     5.24665
_cell_length_b     5.54694
_cell_length_c     7.57849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.55576
_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 0.78384 0.37499 0.18414 1.00000
  U2 U 0.28384 0.12501 0.81586 1.00000
  U3 U 0.21616 0.87499 0.31586 1.00000
  U4 U 0.71616 0.62501 0.68414 1.00000
  O1 O 0.41850 0.87026 0.57108 1.00000
  O2 O 0.91850 0.62974 0.42892 1.00000
  O3 O 0.58150 0.37026 0.92892 1.00000
  O4 O 0.08150 0.12974 0.07108 1.00000
  O5 O 0.43420 0.61530 0.25399 1.00000
  O6 O 0.93420 0.88470 0.74601 1.00000
  O7 O 0.56580 0.11530 0.24601 1.00000
  O8 O 0.06580 0.38470 0.75399 1.00000
  O9 O 0.53064 0.36190 0.59606 1.00000
  O10 O 0.03064 0.13810 0.40394 1.00000
  O11 O 0.46936 0.86190 0.90394 1.00000
  O12 O 0.96936 0.63810 0.09606 1.00000
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