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UC3S(NO4)2

Alexandria ALEX

Alex-ID: agm005239692 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
UC3S(NO4)2
Alex-ID
agm005239692
Elements
5
Sites
30
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
674.72
ų
Cell a
8.5039
Å
Cell b
8.5039
Å
Cell c
10.2296
Å
α angle
75.19
°
β angle
75.19
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UC3S(NO4)2
U
2.00 · 6.7%
C
6.00 · 20.0%
S
2.00 · 6.7%
N
4.00 · 13.3%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.7632
eV/atom
Formation energy
-1.1382
eV/atom
Corrected total energy
-231.4626
eV
Raw total energy
-218.8991
eV

Electronic Structure

Indirect band gap
0.0867
eV
Direct band gap
0.0867
eV
DOS at Fermi level
11.2549
Total magnetisation
7.9417
μB

Additional Information

Prototype ID

ABC2D3E8_48_spg15

Decomposition

SN UO3 CO2 N2 C

Computed at

2023-05-14 09:52:12.618588

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: agm005239692).

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 agm005239692
data_agm005239692
_cell_length_a     8.50392
_cell_length_b     8.50392
_cell_length_c     10.22958
_cell_angle_alpha  75.19039
_cell_angle_beta   75.19039
_cell_angle_gamma  97.98820
_cell_volume       674.71575
_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 0.16351 0.83649 0.25000 1.00000
  U2 U 0.83649 0.16351 0.75000 1.00000
  C1 C 0.07948 0.46626 0.47738 1.00000
  C2 C 0.53374 0.92052 0.02262 1.00000
  C3 C 0.92052 0.53374 0.52262 1.00000
  C4 C 0.46626 0.07948 0.97738 1.00000
  C5 C 0.87414 0.12586 0.25000 1.00000
  C6 C 0.12586 0.87414 0.75000 1.00000
  S1 S 0.74740 0.25260 0.25000 1.00000
  S2 S 0.25260 0.74740 0.75000 1.00000
  N1 N 0.96623 0.03377 0.25000 1.00000
  N2 N 0.03377 0.96623 0.75000 1.00000
  N3 N 0.51606 0.48394 0.25000 1.00000
  N4 N 0.48394 0.51606 0.75000 1.00000
  O1 O 0.92250 0.67776 0.44728 1.00000
  O2 O 0.32224 0.07750 0.05272 1.00000
  O3 O 0.07750 0.32224 0.55272 1.00000
  O4 O 0.67776 0.92250 0.94728 1.00000
  O5 O 0.19389 0.56200 0.37021 1.00000
  O6 O 0.43800 0.80611 0.12979 1.00000
  O7 O 0.80611 0.43800 0.62979 1.00000
  O8 O 0.56200 0.19389 0.87021 1.00000
  O9 O 0.24683 0.92108 0.36862 1.00000
  O10 O 0.07892 0.75317 0.13138 1.00000
  O11 O 0.75317 0.07892 0.63138 1.00000
  O12 O 0.92108 0.24683 0.86862 1.00000
  O13 O 0.49897 0.92793 0.53088 1.00000
  O14 O 0.07207 0.50103 0.96912 1.00000
  O15 O 0.50103 0.07207 0.46912 1.00000
  O16 O 0.92793 0.49897 0.03088 1.00000
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