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USeO5

Alexandria ALEX

Alex-ID: agm005275630 · Space group: P2_1/m (#11)

Basic Information

Formula
USeO5
Alex-ID
agm005275630
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.85
ų
Cell a
9.5926
Å
Cell b
4.2671
Å
Cell c
5.7492
Å
α angle
78.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USeO5
U
2.00 · 14.3%
Se
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-2.5610
eV/atom
Corrected total energy
-114.9938
eV
Raw total energy
-107.9709
eV

Electronic Structure

Indirect band gap
1.6887
eV
Direct band gap
1.7894
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_607_spg11

Decomposition

USeO5

Computed at

2023-05-06 20:03:05.038617

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: agm005275630).

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 agm005275630
data_agm005275630
_cell_length_a     9.59259
_cell_length_b     4.26705
_cell_length_c     5.74919
_cell_angle_alpha  78.80219
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.84645
_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 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25000 0.65047 0.70449 1.00000
  Se2 Se 0.75000 0.34953 0.29551 1.00000
  O1 O 0.58564 0.07123 0.71567 1.00000
  O2 O 0.08564 0.92877 0.28433 1.00000
  O3 O 0.41436 0.92877 0.28433 1.00000
  O4 O 0.91436 0.07123 0.71567 1.00000
  O5 O 0.75000 0.98161 0.20640 1.00000
  O6 O 0.25000 0.01839 0.79360 1.00000
  O7 O 0.89289 0.48187 0.11455 1.00000
  O8 O 0.39289 0.51813 0.88545 1.00000
  O9 O 0.10711 0.51813 0.88545 1.00000
  O10 O 0.60711 0.48187 0.11455 1.00000
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