Navigation

HEAS Data Platform · Materials Science Database

YUO5

Alexandria ALEX

Alex-ID: agm005807430 · Space group: Immm (#71)

Basic Information

Formula
YUO5
Alex-ID
agm005807430
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.67
ų
Cell a
4.0890
Å
Cell b
5.8031
Å
Cell c
5.8031
Å
α angle
71.57
°
β angle
69.37
°
γ angle
69.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YUO5
Y
1.00 · 14.3%
U
1.00 · 14.3%
O
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3564
eV/atom
Formation energy
-3.2053
eV/atom
Corrected total energy
-64.9796
eV
Raw total energy
-61.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.3309
Total magnetisation
1.0434
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

Y2UO6 YO8 UO3

Computed at

2023-07-14 20:55:15.834961

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: agm005807430).

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 agm005807430
data_agm005807430
_cell_length_a     4.08899
_cell_length_b     5.80307
_cell_length_c     5.80307
_cell_angle_alpha  71.56863
_cell_angle_beta   69.36958
_cell_angle_gamma  69.36958
_cell_volume       117.67064
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  O1 O 0.71862 0.28140 0.28140 1.00000
  O2 O 0.00000 0.32972 0.67028 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 1.00000 0.67028 0.32972 1.00000
  O5 O 0.28138 0.71860 0.71860 1.00000
Get direct link