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U(HO2)2

Alexandria ALEX

Alex-ID: agm005249114 · Space group: Cm (#8)

Basic Information

Formula
U(HO2)2
Alex-ID
agm005249114
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.68
ų
Cell a
4.3900
Å
Cell b
4.3900
Å
Cell c
7.3996
Å
α angle
60.64
°
β angle
60.64
°
γ angle
80.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(HO2)2
U
1.00 · 14.3%
H
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
-2.4267
eV/atom
Corrected total energy
-54.5872
eV
Raw total energy
-51.7781
eV

Electronic Structure

Indirect band gap
1.9316
eV
Direct band gap
1.9316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1766_spg8

Decomposition

UO3 H2O

Computed at

2023-04-21 00:09:46.524014

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: agm005249114).

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 agm005249114
data_agm005249114
_cell_length_a     4.39003
_cell_length_b     4.39003
_cell_length_c     7.39960
_cell_angle_alpha  60.64183
_cell_angle_beta   60.64183
_cell_angle_gamma  80.93525
_cell_volume       107.68467
_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 0.96146 0.96146 0.06981 1.00000
  H1 H 0.30170 0.30170 0.07361 1.00000
  H2 H 0.50789 0.50789 0.54555 1.00000
  O1 O 0.20685 0.20685 0.74179 1.00000
  O2 O 0.70836 0.70836 0.41808 1.00000
  O3 O 0.46232 0.04494 0.07494 1.00000
  O4 O 0.04494 0.46232 0.07494 1.00000
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