UH10C4S(NO3)3
Alexandria ALEXAlex-ID: agm005238315 · Space group: P-1 (#2)
Basic Information
Formula
UH10C4S(NO3)3
Alex-ID
agm005238315
Elements
6
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
696.61
ų
Cell a
8.5104
Å
Cell b
9.1417
Å
Cell c
9.8069
Å
α angle
113.91
°
β angle
87.56
°
γ angle
89.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UH10C4S(NO3)3
U
2.00 · 3.6%
H
20.00 · 35.7%
C
8.00 · 14.3%
S
2.00 · 3.6%
N
6.00 · 10.7%
O
18.00 · 32.1%
Energy & Stability
Energy above hull
0.0595
eV/atom
Formation energy
-1.3771
eV/atom
Corrected total energy
-383.4975
eV
Raw total energy
-369.5294
eV
Electronic Structure
Indirect band gap
1.4624
eV
Direct band gap
1.4633
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.2205
μB
Additional Information
Prototype ID
ABC3D4E9F10_0_spg2
Decomposition
H5CNO3 UH16C3N4O11 CS14 UO3 HCNO C
Computed at
2023-05-20 20:28:08.832274
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: agm005238315).
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 agm005238315
data_agm005238315
_cell_length_a 8.51037
_cell_length_b 9.14174
_cell_length_c 9.80694
_cell_angle_alpha 113.91126
_cell_angle_beta 87.55868
_cell_angle_gamma 89.60239
_cell_volume 696.61492
_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 0.75537 0.27955 0.11371 1.00000
U2 U 0.24463 0.72045 0.88629 1.00000
H1 H 0.74687 0.08716 0.59359 1.00000
H2 H 0.25313 0.91284 0.40641 1.00000
H3 H 0.76711 0.01298 0.72805 1.00000
H4 H 0.23289 0.98702 0.27195 1.00000
H5 H 0.85955 0.91776 0.55739 1.00000
H6 H 0.14045 0.08224 0.44261 1.00000
H7 H 0.91656 0.10260 0.67585 1.00000
H8 H 0.08344 0.89740 0.32415 1.00000
H9 H 0.33036 0.38954 0.21781 1.00000
H10 H 0.66964 0.61046 0.78219 1.00000
H11 H 0.14726 0.47561 0.22891 1.00000
H12 H 0.85274 0.52439 0.77109 1.00000
H13 H 0.29476 0.58930 0.32838 1.00000
H14 H 0.70524 0.41070 0.67162 1.00000
H15 H 0.29937 0.52097 0.13958 1.00000
H16 H 0.70063 0.47903 0.86042 1.00000
H17 H 0.44477 0.76553 0.49336 1.00000
H18 H 0.55523 0.23447 0.50664 1.00000
H19 H 0.27305 0.78844 0.57095 1.00000
H20 H 0.72695 0.21156 0.42905 1.00000
C1 C 0.12481 0.19587 0.91364 1.00000
C2 C 0.87519 0.80414 0.08636 1.00000
C3 C 0.87731 0.62754 0.34943 1.00000
C4 C 0.12269 0.37246 0.65057 1.00000
C5 C 0.69931 0.62791 0.39173 1.00000
C6 C 0.30069 0.37209 0.60827 1.00000
C7 C 0.55721 0.94936 0.93432 1.00000
C8 C 0.44279 0.05064 0.06568 1.00000
S1 S 0.29637 0.19051 0.83864 1.00000
S2 S 0.70363 0.80949 0.16136 1.00000
N1 N 0.99597 0.20188 0.97022 1.00000
N2 N 0.00403 0.79812 0.02978 1.00000
N3 N 0.82211 0.02974 0.63956 1.00000
N4 N 0.17789 0.97026 0.36044 1.00000
N5 N 0.26851 0.49157 0.22874 1.00000
N6 N 0.73149 0.50843 0.77126 1.00000
O1 O 0.92853 0.49527 0.24296 1.00000
O2 O 0.07147 0.50473 0.75704 1.00000
O3 O 0.95797 0.74657 0.41589 1.00000
O4 O 0.04203 0.25343 0.58411 1.00000
O5 O 0.63053 0.49876 0.31011 1.00000
O6 O 0.36947 0.50124 0.68989 1.00000
O7 O 0.63764 0.74675 0.49633 1.00000
O8 O 0.36236 0.25325 0.50367 1.00000
O9 O 0.68301 0.01639 0.91865 1.00000
O10 O 0.31699 0.98361 0.08135 1.00000
O11 O 0.48410 0.19072 0.14705 1.00000
O12 O 0.51590 0.80928 0.85295 1.00000
O13 O 0.81319 0.19402 0.24292 1.00000
O14 O 0.18681 0.80598 0.75708 1.00000
O15 O 0.69221 0.36483 0.98532 1.00000
O16 O 0.30779 0.63517 0.01468 1.00000
O17 O 0.32971 0.77223 0.47590 1.00000
O18 O 0.67029 0.22777 0.52410 1.00000
