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USO4

Alexandria ALEX

Alex-ID: agm002229366 · Space group: P2_1/m (#11)

Basic Information

Formula
USO4
Alex-ID
agm002229366
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.26
ų
Cell a
7.1349
Å
Cell b
5.8069
Å
Cell c
6.7572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USO4
S
2.00 · 16.7%
U
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
-2.6948
eV/atom
Corrected total energy
-102.8350
eV
Raw total energy
-95.8898
eV

Electronic Structure

Indirect band gap
0.0465
eV
Direct band gap
0.0465
eV
DOS at Fermi level
5.5837
Total magnetisation
3.7422
μB

Additional Information

Prototype ID

ABC4_608_spg11

Decomposition

UO3 USO6 S8O

Computed at

2023-03-26 13:39:57.016095

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: agm002229366).

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 agm002229366
data_agm002229366
_cell_length_a     7.13492
_cell_length_b     5.80685
_cell_length_c     6.75717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  65.75359
_cell_volume       255.26312
_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
  S1 S 0.93909 0.86163 0.75000 1.00000
  S2 S 0.06091 0.13837 0.25000 1.00000
  U1 U 0.49894 0.49595 0.75000 1.00000
  U2 U 0.50106 0.50405 0.25000 1.00000
  O1 O 0.16706 0.81306 0.75000 1.00000
  O2 O 0.83294 0.18694 0.25000 1.00000
  O3 O 0.81199 0.14753 0.75000 1.00000
  O4 O 0.18801 0.85247 0.25000 1.00000
  O5 O 0.41462 0.34949 0.00251 1.00000
  O6 O 0.58538 0.65051 0.50251 1.00000
  O7 O 0.41462 0.34949 0.49749 1.00000
  O8 O 0.58538 0.65051 0.99749 1.00000
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