YU4O10

Alexandria ALEX

Alex-ID: agm012899322 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

YU4O10

Alex-ID

agm012899322

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

394.37

Å³

Cell a

15.7854

Cell b

15.7854

Cell c

6.6001

α angle

86.14

β angle

86.14

γ angle

13.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YU4O10

2.00 · 6.7%

8.00 · 26.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0102

eV/atom

Formation energy

-3.8197

eV/atom

Corrected total energy

-316.9877

Raw total energy

-302.9419

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0029

DOS at Fermi level

42.9438

Total magnetisation

7.6648

μB

Additional Information

Prototype ID

AB4C10_27_spg1

Decomposition

YU7O16 YU3O8

Computed at

2024-11-11 19:01:45.571061

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: agm012899322).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012899322
data_agm012899322
_cell_length_a     15.78537
_cell_length_b     15.78537
_cell_length_c     6.60013
_cell_angle_alpha  86.13685
_cell_angle_beta   86.13685
_cell_angle_gamma  13.90719
_cell_volume       394.36965
_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 0.59952 0.59952 0.80013 1.00000
  Y2 Y 0.40048 0.40048 0.19987 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.69983 0.69983 0.09900 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  U4 U 0.30017 0.30017 0.90100 1.00000
  U5 U 0.10058 0.10058 0.30004 1.00000
  U6 U 0.19923 0.19923 0.60034 1.00000
  U7 U 0.80077 0.80077 0.39966 1.00000
  U8 U 0.89942 0.89942 0.69996 1.00000
  O1 O 0.47660 0.47660 0.17629 1.00000
  O2 O 0.92652 0.92652 0.01463 1.00000
  O3 O 0.07348 0.07348 0.98537 1.00000
  O4 O 0.97618 0.97618 0.67176 1.00000
  O5 O 0.42658 0.42658 0.53288 1.00000
  O6 O 0.52340 0.52340 0.82371 1.00000
  O7 O 0.62625 0.62625 0.13062 1.00000
  O8 O 0.22521 0.22521 0.92576 1.00000
  O9 O 0.67627 0.67627 0.77500 1.00000
  O10 O 0.77479 0.77479 0.07424 1.00000
  O11 O 0.12553 0.12553 0.61489 1.00000
  O12 O 0.02382 0.02382 0.32824 1.00000
  O13 O 0.57342 0.57342 0.46712 1.00000
  O14 O 0.72508 0.72508 0.42405 1.00000
  O15 O 0.17579 0.17579 0.27303 1.00000
  O16 O 0.27492 0.27492 0.57595 1.00000
  O17 O 0.82421 0.82421 0.72697 1.00000
  O18 O 0.37375 0.37375 0.86938 1.00000
  O19 O 0.87447 0.87447 0.38511 1.00000
  O20 O 0.32373 0.32373 0.22500 1.00000

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