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SrCeZr2O6

Alexandria ALEX

Alex-ID: agm078513627 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SrCeZr2O6
Alex-ID
agm078513627
Elements
4
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.47
ų
Cell a
7.2018
Å
Cell b
7.2018
Å
Cell c
7.2018
Å
α angle
108.95
°
β angle
108.95
°
γ angle
110.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeZr2O6
Sr
2.00 · 10.0%
Ce
2.00 · 10.0%
Zr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-3.5536
eV/atom
Corrected total energy
-180.0104
eV
Raw total energy
-171.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.7157
Total magnetisation
2.8357
μB

Additional Information

Prototype ID

ABC2D6_2845_spg139

Decomposition

Sr2Zr7O16 SrZrO3 Ce6ZrO12 Zr5O2

Computed at

2025-01-09 23:13:21

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: agm078513627).

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 agm078513627
data_agm078513627
_cell_length_a     7.20180
_cell_length_b     7.20180
_cell_length_c     7.20180
_cell_angle_alpha  108.94809
_cell_angle_beta   108.94809
_cell_angle_gamma  110.52262
_cell_volume       287.46864
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 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
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29885 0.29885 0.59770 1.00000
  O2 O 0.70115 0.29885 0.00000 1.00000
  O3 O 0.70115 0.70115 0.40230 1.00000
  O4 O 0.29885 0.70115 0.00000 1.00000
  O5 O 0.05251 0.80160 0.25091 1.00000
  O6 O 0.94749 0.19840 0.74909 1.00000
  O7 O 0.55068 0.80160 0.74909 1.00000
  O8 O 0.44932 0.19840 0.25091 1.00000
  O9 O 0.80160 0.05251 0.25091 1.00000
  O10 O 0.19840 0.44932 0.25091 1.00000
  O11 O 0.80160 0.55068 0.74909 1.00000
  O12 O 0.19840 0.94749 0.74909 1.00000
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