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CeY4Zr3O14

Alexandria ALEX

Alex-ID: agm021013619 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeY4Zr3O14
Alex-ID
agm021013619
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
305.24
ų
Cell a
7.5251
Å
Cell b
7.5251
Å
Cell c
7.5251
Å
α angle
60.58
°
β angle
60.58
°
γ angle
60.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY4Zr3O14
Ce
1.00 · 4.5%
Y
4.00 · 18.2%
Zr
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-3.8387
eV/atom
Corrected total energy
-211.2961
eV
Raw total energy
-201.4640
eV

Electronic Structure

Indirect band gap
2.1108
eV
Direct band gap
2.1634
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

Y4Zr3O12 CeO2

Computed at

2024-12-07 15:26:27.093521

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: agm021013619).

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 agm021013619
data_agm021013619
_cell_length_a     7.52513
_cell_length_b     7.52513
_cell_length_c     7.52513
_cell_angle_alpha  60.57646
_cell_angle_beta   60.57646
_cell_angle_gamma  60.57646
_cell_volume       305.24281
_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 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62269 0.62269 0.62269 1.00000
  O2 O 0.37731 0.37731 0.37731 1.00000
  O3 O 0.33306 0.90788 0.33306 1.00000
  O4 O 0.89673 0.35945 0.89673 1.00000
  O5 O 0.33306 0.33306 0.90788 1.00000
  O6 O 0.89673 0.89673 0.35945 1.00000
  O7 O 0.35945 0.89673 0.89673 1.00000
  O8 O 0.90788 0.33306 0.33306 1.00000
  O9 O 0.66694 0.09212 0.66694 1.00000
  O10 O 0.10327 0.64055 0.10327 1.00000
  O11 O 0.66694 0.66694 0.09212 1.00000
  O12 O 0.10327 0.10327 0.64055 1.00000
  O13 O 0.64055 0.10327 0.10327 1.00000
  O14 O 0.09212 0.66694 0.66694 1.00000
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