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Ce3Y4O12

Alexandria ALEX

Alex-ID: agm003223752 · Space group: Cm (#8)

Basic Information

Formula
Ce3Y4O12
Alex-ID
agm003223752
Elements
3
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.23
ų
Cell a
13.9407
Å
Cell b
13.9407
Å
Cell c
5.4930
Å
α angle
78.68
°
β angle
78.68
°
γ angle
15.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y4O12
Ce
3.00 · 15.8%
Y
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-3.8862
eV/atom
Corrected total energy
-176.9894
eV
Raw total energy
-168.5619
eV

Electronic Structure

Indirect band gap
1.5072
eV
Direct band gap
1.5072
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C12_8_spg8

Decomposition

CeO2 Y2O3

Computed at

2021-12-17 00:25:03.152805

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: agm003223752).

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 agm003223752
data_agm003223752
_cell_length_a     13.94073
_cell_length_b     13.94073
_cell_length_c     5.49298
_cell_angle_alpha  78.68372
_cell_angle_beta   78.68372
_cell_angle_gamma  15.47681
_cell_volume       279.22636
_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 0.85681 0.85681 0.15116 1.00000
  Ce2 Ce 0.28017 0.28017 0.71988 1.00000
  Ce3 Ce 0.42514 0.42514 0.57406 1.00000
  Y1 Y 0.00426 0.00426 0.05252 1.00000
  Y2 Y 0.57240 0.57240 0.42585 1.00000
  Y3 Y 0.71812 0.71812 0.28763 1.00000
  Y4 Y 0.14222 0.14222 0.79923 1.00000
  O1 O 0.20222 0.20222 0.03296 1.00000
  O2 O 0.08536 0.08536 0.16055 1.00000
  O3 O 0.92639 0.92639 0.33419 1.00000
  O4 O 0.35692 0.35692 0.39995 1.00000
  O5 O 0.50147 0.50147 0.26902 1.00000
  O6 O 0.78735 0.78735 0.46263 1.00000
  O7 O 0.05496 0.05496 0.68489 1.00000
  O8 O 0.21702 0.21702 0.52633 1.00000
  O9 O 0.64070 0.64070 0.58486 1.00000
  O10 O 0.78480 0.78480 0.96594 1.00000
  O11 O 0.35999 0.35999 0.89716 1.00000
  O12 O 0.94085 0.94085 0.81406 1.00000
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