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Sr3CeZr4O12

Alexandria ALEX

Alex-ID: agm045004010 · Space group: Pm (#6)

Basic Information

Formula
Sr3CeZr4O12
Alex-ID
agm045004010
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
285.70
ų
Cell a
5.8183
Å
Cell b
8.2911
Å
Cell c
5.9225
Å
α angle
90.00
°
β angle
90.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CeZr4O12
Sr
3.00 · 15.0%
Ce
1.00 · 5.0%
Zr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-3.6263
eV/atom
Corrected total energy
-177.2193
eV
Raw total energy
-168.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
8.2451
Total magnetisation
1.4679
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Sr2Zr7O16 SrZrO3 Ce6ZrO12 Zr5O2

Computed at

2024-12-11 07:03:50

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: agm045004010).

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 agm045004010
data_agm045004010
_cell_length_a     5.81834
_cell_length_b     8.29108
_cell_length_c     5.92246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17260
_cell_angle_gamma  90.00000
_cell_volume       285.69990
_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
  Sr1 Sr 0.00726 0.00000 0.04149 1.00000
  Sr2 Sr 0.50689 0.50000 0.46100 1.00000
  Sr3 Sr 0.99091 0.50000 0.96021 1.00000
  Ce1 Ce 0.49062 0.00000 0.55686 1.00000
  Zr1 Zr 0.50085 0.75013 0.00047 1.00000
  Zr2 Zr 0.99784 0.25001 0.49890 1.00000
  Zr3 Zr 0.50085 0.24987 0.00047 1.00000
  Zr4 Zr 0.99784 0.74999 0.49890 1.00000
  O1 O 0.58181 0.00000 0.97025 1.00000
  O2 O 0.90287 0.00000 0.47536 1.00000
  O3 O 0.41860 0.50000 0.02465 1.00000
  O4 O 0.07751 0.50000 0.52123 1.00000
  O5 O 0.79696 0.70953 0.20481 1.00000
  O6 O 0.70493 0.28727 0.70558 1.00000
  O7 O 0.21061 0.20203 0.78613 1.00000
  O8 O 0.29976 0.80195 0.29827 1.00000
  O9 O 0.21061 0.79797 0.78613 1.00000
  O10 O 0.29976 0.19805 0.29827 1.00000
  O11 O 0.79696 0.29047 0.20481 1.00000
  O12 O 0.70493 0.71273 0.70558 1.00000
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