UH10N2O7
Alexandria ALEXAlex-ID: agm005221927 · Space group: Pbcn (#60)
Basic Information
Formula
UH10N2O7
Alex-ID
agm005221927
Elements
4
Sites
80
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
797.97
ų
Cell a
5.9160
Å
Cell b
11.3157
Å
Cell c
11.9201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UH10N2O7
U
4.00 · 5.0%
H
40.00 · 50.0%
N
8.00 · 10.0%
O
28.00 · 35.0%
Energy & Stability
Energy above hull
0.1512
eV/atom
Formation energy
-1.4771
eV/atom
Corrected total energy
-495.3603
eV
Raw total energy
-475.6961
eV
Electronic Structure
Indirect band gap
2.2885
eV
Direct band gap
2.2885
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C7D10_2_spg60
Decomposition
H5NO UO3 H2O N2
Computed at
2023-05-21 07:32:25.548450
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: agm005221927).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221927
data_agm005221927
_cell_length_a 5.91598
_cell_length_b 11.31567
_cell_length_c 11.92011
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 797.97145
_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 0.50000 0.50000 0.00000 1.00000
U2 U 0.00000 0.00000 0.50000 1.00000
U3 U 0.00000 0.00000 0.00000 1.00000
U4 U 0.50000 0.50000 0.50000 1.00000
H1 H 0.72654 0.46713 0.76458 1.00000
H2 H 0.77346 0.03287 0.26458 1.00000
H3 H 0.22654 0.03287 0.23542 1.00000
H4 H 0.27346 0.46713 0.73542 1.00000
H5 H 0.27346 0.53287 0.23542 1.00000
H6 H 0.22654 0.96713 0.73542 1.00000
H7 H 0.77346 0.96713 0.76458 1.00000
H8 H 0.72654 0.53287 0.26458 1.00000
H9 H 0.83762 0.58724 0.81016 1.00000
H10 H 0.66238 0.91276 0.31016 1.00000
H11 H 0.33762 0.91276 0.18984 1.00000
H12 H 0.16238 0.58724 0.68984 1.00000
H13 H 0.16238 0.41276 0.18984 1.00000
H14 H 0.33762 0.08724 0.68984 1.00000
H15 H 0.66238 0.08724 0.81016 1.00000
H16 H 0.83762 0.41276 0.31016 1.00000
H17 H 0.85682 0.69961 0.04525 1.00000
H18 H 0.64318 0.80039 0.54525 1.00000
H19 H 0.35682 0.80039 0.95475 1.00000
H20 H 0.14318 0.69961 0.45475 1.00000
H21 H 0.14318 0.30039 0.95475 1.00000
H22 H 0.35682 0.19961 0.45475 1.00000
H23 H 0.64318 0.19961 0.04525 1.00000
H24 H 0.85682 0.30039 0.54525 1.00000
H25 H 0.97449 0.57157 0.09275 1.00000
H26 H 0.52551 0.92843 0.59275 1.00000
H27 H 0.47449 0.92843 0.90725 1.00000
H28 H 0.02551 0.57157 0.40725 1.00000
H29 H 0.02551 0.42843 0.90725 1.00000
H30 H 0.47449 0.07157 0.40725 1.00000
H31 H 0.52551 0.07157 0.09275 1.00000
H32 H 0.97449 0.42843 0.59275 1.00000
H33 H 0.07929 0.75168 0.80092 1.00000
H34 H 0.42071 0.74832 0.30092 1.00000
H35 H 0.57929 0.74832 0.19908 1.00000
H36 H 0.92071 0.75168 0.69908 1.00000
H37 H 0.92071 0.24832 0.19908 1.00000
H38 H 0.57929 0.25168 0.69908 1.00000
H39 H 0.42071 0.25168 0.80092 1.00000
H40 H 0.07929 0.24832 0.30092 1.00000
N1 N 0.82843 0.61163 0.06414 1.00000
N2 N 0.67157 0.88837 0.56414 1.00000
N3 N 0.32843 0.88837 0.93586 1.00000
N4 N 0.17157 0.61163 0.43586 1.00000
N5 N 0.17157 0.38837 0.93586 1.00000
N6 N 0.32843 0.11163 0.43586 1.00000
N7 N 0.67157 0.11163 0.06414 1.00000
N8 N 0.82843 0.38837 0.56414 1.00000
O1 O 0.35614 0.63560 0.95359 1.00000
O2 O 0.14386 0.86440 0.45359 1.00000
O3 O 0.85614 0.86440 0.04641 1.00000
O4 O 0.64386 0.63560 0.54641 1.00000
O5 O 0.64386 0.36440 0.04641 1.00000
O6 O 0.85614 0.13560 0.54641 1.00000
O7 O 0.14386 0.13560 0.95359 1.00000
O8 O 0.35614 0.36440 0.45359 1.00000
O9 O 0.66035 0.60578 0.14870 1.00000
O10 O 0.83965 0.89422 0.64870 1.00000
O11 O 0.16035 0.89422 0.85130 1.00000
O12 O 0.33965 0.60578 0.35130 1.00000
O13 O 0.33965 0.39422 0.85130 1.00000
O14 O 0.16035 0.10578 0.35130 1.00000
O15 O 0.83965 0.10578 0.14870 1.00000
O16 O 0.66035 0.39422 0.64870 1.00000
O17 O 0.76675 0.51127 0.83547 1.00000
O18 O 0.73325 0.98873 0.33547 1.00000
O19 O 0.26675 0.98873 0.16453 1.00000
O20 O 0.23325 0.51127 0.66453 1.00000
O21 O 0.23325 0.48873 0.16453 1.00000
O22 O 0.26675 0.01127 0.66453 1.00000
O23 O 0.73325 0.01127 0.83547 1.00000
O24 O 0.76675 0.48873 0.33547 1.00000
O25 O 0.00000 0.69546 0.75000 1.00000
O26 O 0.50000 0.80454 0.25000 1.00000
O27 O 0.00000 0.30454 0.25000 1.00000
O28 O 0.50000 0.19546 0.75000 1.00000
