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U(HO)8

Alexandria ALEX

Alex-ID: agm005258951 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
U(HO)8
Alex-ID
agm005258951
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.96
ų
Cell a
7.7594
Å
Cell b
7.7594
Å
Cell c
8.5404
Å
α angle
61.17
°
β angle
61.17
°
γ angle
52.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(HO)8
U
2.00 · 5.9%
H
16.00 · 47.1%
O
16.00 · 47.1%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.8250
eV/atom
Corrected total energy
-215.7946
eV
Raw total energy
-204.5579
eV

Electronic Structure

Indirect band gap
2.0719
eV
Direct band gap
2.0793
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0381
μB

Additional Information

Prototype ID

AB8C8_3_spg15

Decomposition

UO3 H2O O2

Computed at

2022-12-13 04:51:51.159867

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: agm005258951).

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 agm005258951
data_agm005258951
_cell_length_a     7.75944
_cell_length_b     7.75944
_cell_length_c     8.54040
_cell_angle_alpha  61.16990
_cell_angle_beta   61.16990
_cell_angle_gamma  52.49889
_cell_volume       343.96165
_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 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76440 0.72333 0.81637 1.00000
  H2 H 0.27667 0.23560 0.68363 1.00000
  H3 H 0.23560 0.27667 0.18363 1.00000
  H4 H 0.72333 0.76440 0.31637 1.00000
  H5 H 0.75847 0.72653 0.62868 1.00000
  H6 H 0.27347 0.24153 0.87132 1.00000
  H7 H 0.24153 0.27347 0.37132 1.00000
  H8 H 0.72653 0.75847 0.12868 1.00000
  H9 H 0.68020 0.51801 0.57206 1.00000
  H10 H 0.48199 0.31980 0.92794 1.00000
  H11 H 0.31980 0.48199 0.42794 1.00000
  H12 H 0.51801 0.68020 0.07206 1.00000
  H13 H 0.47664 0.76007 0.60120 1.00000
  H14 H 0.23993 0.52336 0.89880 1.00000
  H15 H 0.52336 0.23993 0.39880 1.00000
  H16 H 0.76007 0.47664 0.10120 1.00000
  O1 O 0.06023 0.81593 0.80519 1.00000
  O2 O 0.18407 0.93977 0.69481 1.00000
  O3 O 0.93977 0.18407 0.19481 1.00000
  O4 O 0.81593 0.06023 0.30519 1.00000
  O5 O 0.74953 0.24897 0.57579 1.00000
  O6 O 0.75103 0.25047 0.92421 1.00000
  O7 O 0.25047 0.75103 0.42421 1.00000
  O8 O 0.24897 0.74953 0.07579 1.00000
  O9 O 0.80931 0.77842 0.67740 1.00000
  O10 O 0.22158 0.19069 0.82260 1.00000
  O11 O 0.19069 0.22158 0.32260 1.00000
  O12 O 0.77842 0.80931 0.17740 1.00000
  O13 O 0.64221 0.67473 0.54717 1.00000
  O14 O 0.32527 0.35779 0.95283 1.00000
  O15 O 0.35779 0.32527 0.45283 1.00000
  O16 O 0.67473 0.64221 0.04717 1.00000
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