U2H12C2Se3(N3O8)2
Alexandria ALEXAlex-ID: agm005283200 · Space group: P2 (#3)
Basic Information
Formula
U2H12C2Se3(N3O8)2
Alex-ID
agm005283200
Elements
6
Sites
82
Space group
P2 (#3)
Crystal system
monoclinic
Volume
1,030.77
ų
Cell a
9.8226
Å
Cell b
10.2853
Å
Cell c
10.2030
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2H12C2Se3(N3O8)2
U
4.00 · 4.9%
H
24.00 · 29.3%
C
4.00 · 4.9%
Se
6.00 · 7.3%
N
12.00 · 14.6%
O
32.00 · 39.0%
Energy & Stability
Energy above hull
0.2203
eV/atom
Formation energy
-1.3687
eV/atom
Corrected total energy
-547.0717
eV
Raw total energy
-524.5983
eV
Electronic Structure
Indirect band gap
1.8065
eV
Direct band gap
1.8077
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3451
μB
Additional Information
Prototype ID
A2B2C3D6E12F16_0_spg3
Decomposition
SeN UO3 CO2 H2O N2
Computed at
2023-05-30 13:47:37.468610
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: agm005283200).
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 agm005283200
data_agm005283200
_cell_length_a 9.82263
_cell_length_b 10.28529
_cell_length_c 10.20302
_cell_angle_alpha 89.60973
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1030.77300
_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 0.80001 0.70557 0.80385 1.00000
U2 U 0.80001 0.29443 0.19615 1.00000
U3 U 0.56185 0.19112 0.70278 1.00000
U4 U 0.56185 0.80888 0.29722 1.00000
H1 H 0.36835 0.88649 0.01845 1.00000
H2 H 0.36835 0.11351 0.98155 1.00000
H3 H 0.21645 0.80129 0.00079 1.00000
H4 H 0.21645 0.19871 0.99921 1.00000
H5 H 0.00840 0.91567 0.01014 1.00000
H6 H 0.00840 0.08433 0.98986 1.00000
H7 H 0.20440 0.38031 0.65955 1.00000
H8 H 0.20440 0.61969 0.34045 1.00000
H9 H 0.35881 0.42443 0.58790 1.00000
H10 H 0.35881 0.57557 0.41210 1.00000
H11 H 0.00012 0.44417 0.56515 1.00000
H12 H 0.00012 0.55583 0.43485 1.00000
H13 H 0.08624 0.86157 0.35778 1.00000
H14 H 0.08624 0.13843 0.64222 1.00000
H15 H 0.24088 0.90970 0.42770 1.00000
H16 H 0.24088 0.09030 0.57230 1.00000
H17 H 0.88008 0.05893 0.55972 1.00000
H18 H 0.88008 0.94107 0.44028 1.00000
H19 H 0.48000 0.55765 0.93805 1.00000
H20 H 0.48000 0.44235 0.06195 1.00000
H21 H 0.27235 0.62745 0.84583 1.00000
H22 H 0.27235 0.37255 0.15417 1.00000
H23 H 0.11950 0.56241 0.90258 1.00000
H24 H 0.11950 0.43759 0.09742 1.00000
C1 C 0.19750 0.00000 0.00000 1.00000
C2 C 0.18808 0.50000 0.50000 1.00000
C3 C 0.07132 0.00000 0.50000 1.00000
C4 C 0.28972 0.50000 0.00000 1.00000
Se1 Se 0.67251 0.50000 0.50000 1.00000
Se2 Se 0.47907 0.83595 0.65497 1.00000
Se3 Se 0.47907 0.16405 0.34503 1.00000
Se4 Se 0.88805 0.65269 0.16438 1.00000
Se5 Se 0.88805 0.34731 0.83562 1.00000
Se6 Se 0.67626 0.00000 0.00000 1.00000
N1 N 0.26580 0.88772 0.00484 1.00000
N2 N 0.26580 0.11228 0.99516 1.00000
N3 N 0.06157 0.00000 0.00000 1.00000
N4 N 0.25597 0.43444 0.59271 1.00000
N5 N 0.25597 0.56556 0.40729 1.00000
N6 N 0.05248 0.50000 0.50000 1.00000
N7 N 0.13897 0.92378 0.41633 1.00000
N8 N 0.13897 0.07622 0.58367 1.00000
N9 N 0.93559 0.00000 0.50000 1.00000
N10 N 0.42461 0.50000 0.00000 1.00000
N11 N 0.22030 0.58061 0.91922 1.00000
N12 N 0.22030 0.41939 0.08078 1.00000
O1 O 0.95171 0.76948 0.72906 1.00000
O2 O 0.95171 0.23052 0.27094 1.00000
O3 O 0.41043 0.26591 0.76866 1.00000
O4 O 0.41043 0.73409 0.23134 1.00000
O5 O 0.65276 0.64045 0.88657 1.00000
O6 O 0.65276 0.35955 0.11343 1.00000
O7 O 0.57549 0.11068 0.92716 1.00000
O8 O 0.57549 0.88932 0.07284 1.00000
O9 O 0.72053 0.66865 0.19435 1.00000
O10 O 0.72053 0.33135 0.80565 1.00000
O11 O 0.71146 0.11427 0.63668 1.00000
O12 O 0.71146 0.88573 0.36332 1.00000
O13 O 0.92230 0.72503 0.01910 1.00000
O14 O 0.92230 0.27497 0.98090 1.00000
O15 O 0.92295 0.50759 0.84902 1.00000
O16 O 0.92295 0.49241 0.15098 1.00000
O17 O 0.56832 0.38924 0.56739 1.00000
O18 O 0.56832 0.61076 0.43261 1.00000
O19 O 0.77534 0.56459 0.61228 1.00000
O20 O 0.77534 0.43541 0.38772 1.00000
O21 O 0.45014 0.98376 0.71935 1.00000
O22 O 0.45014 0.01624 0.28065 1.00000
O23 O 0.64898 0.80875 0.66215 1.00000
O24 O 0.64898 0.19125 0.33785 1.00000
O25 O 0.77470 0.92653 0.88966 1.00000
O26 O 0.77470 0.07347 0.11034 1.00000
O27 O 0.38961 0.72315 0.72856 1.00000
O28 O 0.38961 0.27685 0.27144 1.00000
O29 O 0.43753 0.84477 0.49418 1.00000
O30 O 0.43753 0.15523 0.50582 1.00000
O31 O 0.98682 0.71138 0.28089 1.00000
O32 O 0.98682 0.28862 0.71911 1.00000
