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Ce6YO12

Alexandria ALEX

Alex-ID: agm006089710 · Space group: R-3 (#148)

Basic Information

Formula
Ce6YO12
Alex-ID
agm006089710
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
293.11
ų
Cell a
6.7496
Å
Cell b
6.7496
Å
Cell c
6.7496
Å
α angle
99.53
°
β angle
99.53
°
γ angle
99.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6YO12
Ce
6.00 · 31.6%
Y
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.9281
eV/atom
Corrected total energy
-176.1982
eV
Raw total energy
-167.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0522
Total magnetisation
3.1500
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Ce11O20 Ce7O12 Y2O3

Computed at

2023-08-26 04:59:17.343028

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: agm006089710).

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 agm006089710
data_agm006089710
_cell_length_a     6.74960
_cell_length_b     6.74960
_cell_length_c     6.74960
_cell_angle_alpha  99.53107
_cell_angle_beta   99.53107
_cell_angle_gamma  99.53107
_cell_volume       293.11359
_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 0.13603 0.29636 0.60104 1.00000
  Ce2 Ce 0.70364 0.39896 0.86397 1.00000
  Ce3 Ce 0.39896 0.86397 0.70364 1.00000
  Ce4 Ce 0.86397 0.70364 0.39896 1.00000
  Ce5 Ce 0.29636 0.60104 0.13603 1.00000
  Ce6 Ce 0.60104 0.13603 0.29636 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  O1 O 0.43239 0.17742 0.58269 1.00000
  O2 O 0.17742 0.58269 0.43239 1.00000
  O3 O 0.58269 0.43239 0.17742 1.00000
  O4 O 0.56761 0.82258 0.41731 1.00000
  O5 O 0.82258 0.41731 0.56761 1.00000
  O6 O 0.41731 0.56761 0.82258 1.00000
  O7 O 0.06953 0.92886 0.67906 1.00000
  O8 O 0.32094 0.93047 0.07114 1.00000
  O9 O 0.07114 0.32094 0.93047 1.00000
  O10 O 0.93047 0.07114 0.32094 1.00000
  O11 O 0.67906 0.06953 0.92886 1.00000
  O12 O 0.92886 0.67906 0.06953 1.00000
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