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UH12C4SN2O9

Alexandria ALEX

Alex-ID: agm005273259 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UH12C4SN2O9
Alex-ID
agm005273259
Elements
6
Sites
58
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
662.74
ų
Cell a
11.3764
Å
Cell b
11.3764
Å
Cell c
8.8217
Å
α angle
82.32
°
β angle
82.32
°
γ angle
35.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH12C4SN2O9
U
2.00 · 3.4%
H
24.00 · 41.4%
C
8.00 · 13.8%
S
2.00 · 3.4%
N
4.00 · 6.9%
O
18.00 · 31.0%

Energy & Stability

Energy above hull
0.2840
eV/atom
Formation energy
-1.1352
eV/atom
Corrected total energy
-369.2769
eV
Raw total energy
-355.3088
eV

Electronic Structure

Indirect band gap
2.1887
eV
Direct band gap
2.1992
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E9F12_0_spg12

Decomposition

H5CNO3 UH16C3N4O11 U3O8 H2O CS14 C

Computed at

2023-05-30 09:17:36.730479

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: agm005273259).

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 agm005273259
data_agm005273259
_cell_length_a     11.37637
_cell_length_b     11.37637
_cell_length_c     8.82173
_cell_angle_alpha  82.31614
_cell_angle_beta   82.31614
_cell_angle_gamma  35.89455
_cell_volume       662.74377
_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 0.64510 0.64510 0.63195 1.00000
  U2 U 0.35490 0.35490 0.36805 1.00000
  H1 H 0.11941 0.11941 0.92005 1.00000
  H2 H 0.88059 0.88059 0.07995 1.00000
  H3 H 0.18646 0.92887 0.03340 1.00000
  H4 H 0.92887 0.18646 0.03340 1.00000
  H5 H 0.81354 0.07113 0.96660 1.00000
  H6 H 0.07113 0.81354 0.96660 1.00000
  H7 H 0.17792 0.92164 0.30798 1.00000
  H8 H 0.92164 0.17792 0.30798 1.00000
  H9 H 0.82208 0.07836 0.69202 1.00000
  H10 H 0.07836 0.82208 0.69202 1.00000
  H11 H 0.10574 0.10574 0.40154 1.00000
  H12 H 0.89426 0.89426 0.59846 1.00000
  H13 H 0.02063 0.36771 0.03966 1.00000
  H14 H 0.36771 0.02063 0.03966 1.00000
  H15 H 0.97937 0.63229 0.96034 1.00000
  H16 H 0.63229 0.97937 0.96034 1.00000
  H17 H 0.83285 0.43459 0.15943 1.00000
  H18 H 0.43459 0.83285 0.15943 1.00000
  H19 H 0.16715 0.56541 0.84057 1.00000
  H20 H 0.56541 0.16715 0.84057 1.00000
  H21 H 0.02074 0.36236 0.24429 1.00000
  H22 H 0.36236 0.02074 0.24429 1.00000
  H23 H 0.97926 0.63764 0.75571 1.00000
  H24 H 0.63764 0.97926 0.75571 1.00000
  C1 C 0.08653 0.08653 0.02616 1.00000
  C2 C 0.91347 0.91347 0.97384 1.00000
  C3 C 0.07888 0.07888 0.30534 1.00000
  C4 C 0.92112 0.92112 0.69466 1.00000
  C5 C 0.98898 0.33860 0.14989 1.00000
  C6 C 0.33860 0.98898 0.14989 1.00000
  C7 C 0.01102 0.66140 0.85011 1.00000
  C8 C 0.66140 0.01102 0.85011 1.00000
  S1 S 0.20209 0.20209 0.62511 1.00000
  S2 S 0.79791 0.79791 0.37489 1.00000
  N1 N 0.12326 0.12326 0.15830 1.00000
  N2 N 0.87674 0.87674 0.84170 1.00000
  N3 N 0.51503 0.51503 0.79316 1.00000
  N4 N 0.48497 0.48497 0.20684 1.00000
  O1 O 0.61394 0.61394 0.45262 1.00000
  O2 O 0.38606 0.38606 0.54738 1.00000
  O3 O 0.67238 0.67238 0.81602 1.00000
  O4 O 0.32762 0.32762 0.18398 1.00000
  O5 O 0.70033 0.38965 0.75452 1.00000
  O6 O 0.38965 0.70033 0.75452 1.00000
  O7 O 0.29967 0.61035 0.24548 1.00000
  O8 O 0.61035 0.29967 0.24548 1.00000
  O9 O 0.99114 0.33217 0.60778 1.00000
  O10 O 0.33217 0.99114 0.60778 1.00000
  O11 O 0.00886 0.66783 0.39222 1.00000
  O12 O 0.66783 0.00886 0.39222 1.00000
  O13 O 0.74789 0.74789 0.51224 1.00000
  O14 O 0.25211 0.25211 0.48776 1.00000
  O15 O 0.46155 0.46155 0.86257 1.00000
  O16 O 0.53845 0.53845 0.13743 1.00000
  O17 O 0.22758 0.22758 0.76835 1.00000
  O18 O 0.77242 0.77242 0.23165 1.00000
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