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Ce4YO10

Alexandria ALEX

Alex-ID: agm006010023 · Space group: R-3m (#166)

Basic Information

Formula
Ce4YO10
Alex-ID
agm006010023
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.63
ų
Cell a
3.8649
Å
Cell b
3.8649
Å
Cell c
15.8981
Å
α angle
83.02
°
β angle
83.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4YO10
Ce
4.00 · 26.7%
Y
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-3.7669
eV/atom
Corrected total energy
-136.2839
eV
Raw total energy
-129.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3290
Total magnetisation
1.1074
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

YO2 CeO2

Computed at

2023-08-08 11:32:27.394224

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: agm006010023).

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 agm006010023
data_agm006010023
_cell_length_a     3.86492
_cell_length_b     3.86492
_cell_length_c     15.89809
_cell_angle_alpha  83.01827
_cell_angle_beta   83.01827
_cell_angle_gamma  60.00001
_cell_volume       203.62723
_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 0.39961 0.39961 0.80117 1.00000
  Ce2 Ce 0.79991 0.79991 0.60028 1.00000
  Ce3 Ce 0.20009 0.20009 0.39972 1.00000
  Ce4 Ce 0.60039 0.60039 0.19883 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94953 0.94953 0.15141 1.00000
  O2 O 0.14998 0.14998 0.55005 1.00000
  O3 O 0.54999 0.54999 0.35002 1.00000
  O4 O 0.35036 0.35036 0.94891 1.00000
  O5 O 0.74999 0.74999 0.75004 1.00000
  O6 O 0.64964 0.64964 0.05109 1.00000
  O7 O 0.85002 0.85002 0.44995 1.00000
  O8 O 0.25001 0.25001 0.24996 1.00000
  O9 O 0.05047 0.05047 0.84859 1.00000
  O10 O 0.45001 0.45001 0.64998 1.00000
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