UH10CSe2(NO2)4
Alexandria ALEXAlex-ID: agm005235324 · Space group: P-1 (#2)
Basic Information
Formula
UH10CSe2(NO2)4
Alex-ID
agm005235324
Elements
6
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
617.43
ų
Cell a
7.1872
Å
Cell b
9.5635
Å
Cell c
9.8122
Å
α angle
88.82
°
β angle
109.31
°
γ angle
103.61
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UH10CSe2(NO2)4
U
2.00 · 3.8%
H
20.00 · 38.5%
C
2.00 · 3.8%
Se
4.00 · 7.7%
N
8.00 · 15.4%
O
16.00 · 30.8%
Energy & Stability
Energy above hull
0.1080
eV/atom
Formation energy
-1.2938
eV/atom
Corrected total energy
-330.0115
eV
Raw total energy
-318.7749
eV
Electronic Structure
Indirect band gap
2.1502
eV
Direct band gap
2.1532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E8F10_0_spg2
Decomposition
UH16C3N4O11 SeN UO3 H2O N2
Computed at
2023-05-20 21:48:39.604700
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: agm005235324).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005235324
data_agm005235324
_cell_length_a 7.18723
_cell_length_b 9.56347
_cell_length_c 9.81218
_cell_angle_alpha 88.82194
_cell_angle_beta 109.30673
_cell_angle_gamma 103.60899
_cell_volume 617.43337
_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 0.24654 0.46982 0.80486 1.00000
U2 U 0.75346 0.53018 0.19514 1.00000
H1 H 0.16828 0.75891 0.09552 1.00000
H2 H 0.83172 0.24109 0.90448 1.00000
H3 H 0.03053 0.91005 0.22997 1.00000
H4 H 0.96947 0.08995 0.77003 1.00000
H5 H 0.20745 0.82440 0.70864 1.00000
H6 H 0.79255 0.17560 0.29136 1.00000
H7 H 0.34691 0.90957 0.09655 1.00000
H8 H 0.65309 0.09043 0.90345 1.00000
H9 H 0.38218 0.80015 0.23993 1.00000
H10 H 0.61782 0.19985 0.76007 1.00000
H11 H 0.24620 0.96430 0.37877 1.00000
H12 H 0.75380 0.03570 0.62123 1.00000
H13 H 0.22848 0.97365 0.82125 1.00000
H14 H 0.77152 0.02635 0.17875 1.00000
H15 H 0.69728 0.81424 0.49213 1.00000
H16 H 0.30272 0.18576 0.50787 1.00000
H17 H 0.08777 0.24889 0.49930 1.00000
H18 H 0.91223 0.75111 0.50070 1.00000
H19 H 0.60667 0.25481 0.91990 1.00000
H20 H 0.39333 0.74519 0.08010 1.00000
C1 C 0.95965 0.91143 0.65396 1.00000
C2 C 0.04035 0.08857 0.34604 1.00000
Se1 Se 0.72521 0.77919 0.93761 1.00000
Se2 Se 0.27479 0.22081 0.06239 1.00000
Se3 Se 0.28111 0.63644 0.47623 1.00000
Se4 Se 0.71889 0.36356 0.52377 1.00000
N1 N 0.15105 0.18101 0.45972 1.00000
N2 N 0.84895 0.81899 0.54028 1.00000
N3 N 0.15138 0.90799 0.72887 1.00000
N4 N 0.84862 0.09201 0.27113 1.00000
N5 N 0.32464 0.80303 0.12788 1.00000
N6 N 0.67536 0.19697 0.87212 1.00000
N7 N 0.12426 0.99206 0.30491 1.00000
N8 N 0.87574 0.00794 0.69509 1.00000
O1 O 0.09105 0.25200 0.90382 1.00000
O2 O 0.90895 0.74800 0.09618 1.00000
O3 O 0.29081 0.66016 0.65559 1.00000
O4 O 0.70919 0.33984 0.34441 1.00000
O5 O 0.09525 0.56058 0.87168 1.00000
O6 O 0.90475 0.43942 0.12832 1.00000
O7 O 0.39470 0.38536 0.72728 1.00000
O8 O 0.60530 0.61464 0.27272 1.00000
O9 O 0.02324 0.63669 0.39083 1.00000
O10 O 0.97676 0.36331 0.60917 1.00000
O11 O 0.66377 0.92539 0.98576 1.00000
O12 O 0.33623 0.07461 0.01424 1.00000
O13 O 0.40347 0.79918 0.44073 1.00000
O14 O 0.59653 0.20082 0.55927 1.00000
O15 O 0.53476 0.63516 0.96366 1.00000
O16 O 0.46524 0.36484 0.03634 1.00000
