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U11O5

Alexandria ALEX

Alex-ID: agm005281790 · Space group: P1 (#1)

Basic Information

Formula
U11O5
Alex-ID
agm005281790
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.74
ų
Cell a
3.3394
Å
Cell b
7.9286
Å
Cell c
11.5387
Å
α angle
84.26
°
β angle
82.09
°
γ angle
78.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U11O5
U
11.00 · 68.8%
O
5.00 · 31.3%

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
-1.4495
eV/atom
Corrected total energy
-172.1532
eV
Raw total energy
-168.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
34.4339
Total magnetisation
1.5763
μB

Additional Information

Prototype ID

A5B11_103_spg1

Decomposition

UO2 U

Computed at

2023-05-07 17:26:55.432536

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: agm005281790).

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 agm005281790
data_agm005281790
_cell_length_a     3.33942
_cell_length_b     7.92863
_cell_length_c     11.53874
_cell_angle_alpha  84.26364
_cell_angle_beta   82.09004
_cell_angle_gamma  78.53687
_cell_volume       295.73795
_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 0.93622 0.03598 0.96266 1.00000
  U2 U 0.80480 0.66417 0.85969 1.00000
  U3 U 0.56439 0.27049 0.81672 1.00000
  U4 U 0.23777 0.88772 0.77599 1.00000
  U5 U 0.82814 0.50285 0.66526 1.00000
  U6 U 0.72396 0.21079 0.51775 1.00000
  U7 U 0.31149 0.83506 0.42646 1.00000
  U8 U 0.99596 0.43597 0.37356 1.00000
  U9 U 0.76518 0.03855 0.32799 1.00000
  U10 U 0.34166 0.43374 0.12562 1.00000
  U11 U 0.52020 0.70748 0.17742 1.00000
  O1 O 0.34352 0.49448 0.93741 1.00000
  O2 O 0.85836 0.66655 0.50203 1.00000
  O3 O 0.69655 0.04524 0.67934 1.00000
  O4 O 0.23068 0.19709 0.23249 1.00000
  O5 O 0.90931 0.91473 0.14234 1.00000
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