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USe2O9

Alexandria ALEX

Alex-ID: agm005221095 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
USe2O9
Alex-ID
agm005221095
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
454.62
ų
Cell a
8.7116
Å
Cell b
8.7116
Å
Cell c
6.1297
Å
α angle
84.76
°
β angle
84.76
°
γ angle
99.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USe2O9
U
2.00 · 8.3%
Se
4.00 · 16.7%
O
18.00 · 75.0%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-1.5931
eV/atom
Corrected total energy
-164.0207
eV
Raw total energy
-151.3794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
2.0322
Total magnetisation
2.9581
μB

Additional Information

Prototype ID

AB2C9_201_spg15

Decomposition

Se2O5 USeO6 O2

Computed at

2023-05-10 05:36:21.188661

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: agm005221095).

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 agm005221095
data_agm005221095
_cell_length_a     8.71163
_cell_length_b     8.71163
_cell_length_c     6.12972
_cell_angle_alpha  84.75636
_cell_angle_beta   84.75636
_cell_angle_gamma  99.20360
_cell_volume       454.62179
_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 0.69106 0.30894 0.75000 1.00000
  U2 U 0.30894 0.69106 0.25000 1.00000
  Se1 Se 0.12604 0.27203 0.49472 1.00000
  Se2 Se 0.72797 0.87396 0.00528 1.00000
  Se3 Se 0.87396 0.72797 0.50528 1.00000
  Se4 Se 0.27203 0.12604 0.99472 1.00000
  O1 O 0.59479 0.20534 0.54660 1.00000
  O2 O 0.79466 0.40521 0.95340 1.00000
  O3 O 0.40521 0.79466 0.45340 1.00000
  O4 O 0.20534 0.59479 0.04660 1.00000
  O5 O 0.52021 0.47979 0.75000 1.00000
  O6 O 0.47979 0.52021 0.25000 1.00000
  O7 O 0.93539 0.26113 0.55963 1.00000
  O8 O 0.73887 0.06461 0.94037 1.00000
  O9 O 0.06461 0.73887 0.44037 1.00000
  O10 O 0.26113 0.93539 0.05963 1.00000
  O11 O 0.21806 0.45581 0.50108 1.00000
  O12 O 0.54419 0.78194 0.99892 1.00000
  O13 O 0.78194 0.54419 0.49892 1.00000
  O14 O 0.45581 0.21806 0.00108 1.00000
  O15 O 0.20132 0.14698 0.67492 1.00000
  O16 O 0.85302 0.79868 0.82508 1.00000
  O17 O 0.79868 0.85302 0.32508 1.00000
  O18 O 0.14698 0.20132 0.17492 1.00000
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