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Y3U5O16

Alexandria ALEX

Alex-ID: agm008414701 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y3U5O16
Alex-ID
agm008414701
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
311.53
ų
Cell a
7.6115
Å
Cell b
7.6115
Å
Cell c
5.3771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3U5O16
Y
3.00 · 12.5%
U
5.00 · 20.8%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-3.8827
eV/atom
Corrected total energy
-248.3460
eV
Raw total energy
-237.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
26.5209
Total magnetisation
7.0038
μB

Additional Information

Prototype ID

A3B5C16_1_spg21

Decomposition

Y2U3O10 YU3O8

Computed at

2024-12-03 19:28:42

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: agm008414701).

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 agm008414701
data_agm008414701
_cell_length_a     7.61155
_cell_length_b     7.61155
_cell_length_c     5.37712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.11236
_cell_volume       311.52632
_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 0.24751 0.24751 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.75249 0.75249 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.75050 0.24950 0.00000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  U4 U 0.24950 0.75050 0.00000 1.00000
  U5 U 0.50000 0.00000 0.50000 1.00000
  O1 O 0.25247 0.50362 0.25400 1.00000
  O2 O 0.99474 0.25760 0.24994 1.00000
  O3 O 0.99474 0.25760 0.75006 1.00000
  O4 O 0.25247 0.50362 0.74600 1.00000
  O5 O 0.74753 0.49638 0.25400 1.00000
  O6 O 0.50362 0.25247 0.25400 1.00000
  O7 O 0.50362 0.25247 0.74600 1.00000
  O8 O 0.74753 0.49638 0.74600 1.00000
  O9 O 0.25760 0.99474 0.24994 1.00000
  O10 O 0.00526 0.74240 0.24994 1.00000
  O11 O 0.00526 0.74240 0.75006 1.00000
  O12 O 0.25760 0.99474 0.75006 1.00000
  O13 O 0.74240 0.00526 0.24994 1.00000
  O14 O 0.49638 0.74753 0.25400 1.00000
  O15 O 0.49638 0.74753 0.74600 1.00000
  O16 O 0.74240 0.00526 0.75006 1.00000
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