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U3O11

Alexandria ALEX

Alex-ID: agm005253728 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
U3O11
Alex-ID
agm005253728
Elements
2
Sites
28
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
562.40
ų
Cell a
9.5088
Å
Cell b
9.5088
Å
Cell c
9.5088
Å
α angle
133.89
°
β angle
106.97
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3O11
U
6.00 · 21.4%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-2.9944
eV/atom
Corrected total energy
-260.6516
eV
Raw total energy
-245.2013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
12.6363
Total magnetisation
3.8553
μB

Additional Information

Prototype ID

A3B11_98_spg71

Decomposition

UO3 O2

Computed at

2023-05-12 14:51:57.073731

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: agm005253728).

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 agm005253728
data_agm005253728
_cell_length_a     9.50875
_cell_length_b     9.50875
_cell_length_c     9.50875
_cell_angle_alpha  133.89370
_cell_angle_beta   106.97125
_cell_angle_gamma  90.84718
_cell_volume       562.39547
_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 0.44397 0.76429 0.67968 1.00000
  U2 U 0.55603 0.23571 0.32032 1.00000
  U3 U 0.91540 0.23571 0.67968 1.00000
  U4 U 0.08460 0.76429 0.32032 1.00000
  U5 U 0.72610 0.72610 0.00000 1.00000
  U6 U 0.27390 0.27390 0.00000 1.00000
  O1 O 0.60154 0.55909 0.69495 1.00000
  O2 O 0.39846 0.09341 0.95755 1.00000
  O3 O 0.13586 0.44091 0.04245 1.00000
  O4 O 0.86414 0.90659 0.30505 1.00000
  O5 O 0.39846 0.44091 0.30505 1.00000
  O6 O 0.60154 0.90659 0.04245 1.00000
  O7 O 0.86414 0.55909 0.95755 1.00000
  O8 O 0.13586 0.09341 0.69495 1.00000
  O9 O 0.30429 0.80429 0.50000 1.00000
  O10 O 0.69571 0.19571 0.50000 1.00000
  O11 O 0.28300 0.63121 0.65179 1.00000
  O12 O 0.71700 0.36879 0.34821 1.00000
  O13 O 0.02058 0.36879 0.65179 1.00000
  O14 O 0.97942 0.63121 0.34821 1.00000
  O15 O 0.62323 0.89263 0.73060 1.00000
  O16 O 0.37677 0.10737 0.26940 1.00000
  O17 O 0.83796 0.10737 0.73060 1.00000
  O18 O 0.16204 0.89263 0.26940 1.00000
  O19 O 0.54755 0.54755 0.00000 1.00000
  O20 O 0.45245 0.45245 0.00000 1.00000
  O21 O 0.95416 0.95416 0.00000 1.00000
  O22 O 0.04584 0.04584 0.00000 1.00000
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