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Y4UO10

Alexandria ALEX

Alex-ID: agm005994384 · Space group: I4/m (#87)

Basic Information

Formula
Y4UO10
Alex-ID
agm005994384
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
196.21
ų
Cell a
5.2750
Å
Cell b
6.6448
Å
Cell c
6.6448
Å
α angle
80.94
°
β angle
66.61
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4UO10
Y
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-3.6116
eV/atom
Corrected total energy
-140.8964
eV
Raw total energy
-133.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
11.0143
Total magnetisation
1.4898
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Y2UO6 YO2

Computed at

2023-08-08 11:30:58.362026

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: agm005994384).

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 agm005994384
data_agm005994384
_cell_length_a     5.27502
_cell_length_b     6.64476
_cell_length_c     6.64476
_cell_angle_alpha  80.93504
_cell_angle_beta   66.61355
_cell_angle_gamma  66.61354
_cell_volume       196.21140
_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 0.40103 0.79937 0.39858 1.00000
  Y2 Y 0.79960 0.60142 0.79937 1.00000
  Y3 Y 0.20040 0.39858 0.20063 1.00000
  Y4 Y 0.59897 0.20063 0.60142 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66390 0.28549 0.90800 1.00000
  O3 O 0.05060 0.09200 0.28549 1.00000
  O4 O 0.42810 0.90800 0.71451 1.00000
  O5 O 0.85740 0.71451 0.09200 1.00000
  O6 O 0.33610 0.71451 0.09200 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14260 0.28549 0.90800 1.00000
  O9 O 0.57190 0.09200 0.28549 1.00000
  O10 O 0.94940 0.90800 0.71451 1.00000
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