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CeYO4

Alexandria ALEX

Alex-ID: agm003750366 · Space group: Cmmm (#65)

Basic Information

Formula
CeYO4
Alex-ID
agm003750366
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.52
ų
Cell a
3.6144
Å
Cell b
5.1411
Å
Cell c
5.1411
Å
α angle
90.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYO4
Ce
1.00 · 16.7%
Y
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2535
eV/atom
Formation energy
-3.4193
eV/atom
Corrected total energy
-52.7454
eV
Raw total energy
-49.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.4856
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

ABC4_14_spg65

Decomposition

YO2 CeO2

Computed at

2022-04-18 19:47:53.681326

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: agm003750366).

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 agm003750366
data_agm003750366
_cell_length_a     3.61440
_cell_length_b     5.14112
_cell_length_c     5.14112
_cell_angle_alpha  90.75144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.52432
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.19475 0.19475 1.00000
  O2 O 0.00000 0.80525 0.80525 1.00000
  O3 O 0.50000 0.68809 0.31191 1.00000
  O4 O 0.50000 0.31191 0.68809 1.00000
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