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Sr3YZr4O12

Alexandria ALEX

Alex-ID: agm045484813 · Space group: Pm (#6)

Basic Information

Formula
Sr3YZr4O12
Alex-ID
agm045484813
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
281.52
ų
Cell a
5.7626
Å
Cell b
8.2589
Å
Cell c
5.9152
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3YZr4O12
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Zr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-3.6273
eV/atom
Corrected total energy
-177.7680
eV
Raw total energy
-169.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Y4Zr3O12 SrZrO3 Zr3O Y2O3

Computed at

2025-02-25 07:53:04

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: agm045484813).

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 agm045484813
data_agm045484813
_cell_length_a     5.76262
_cell_length_b     8.25892
_cell_length_c     5.91525
_cell_angle_alpha  90.00000
_cell_angle_beta   89.91518
_cell_angle_gamma  90.00000
_cell_volume       281.52410
_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 0.00412 0.00000 0.04219 1.00000
  Sr2 Sr 0.50658 0.50000 0.46550 1.00000
  Sr3 Sr 0.98870 0.50000 0.95480 1.00000
  Y1 Y 0.48536 0.00000 0.56424 1.00000
  Zr1 Zr 0.50172 0.75134 0.00452 1.00000
  Zr2 Zr 0.99644 0.24785 0.49831 1.00000
  Zr3 Zr 0.50172 0.24866 0.00452 1.00000
  Zr4 Zr 0.99644 0.75215 0.49831 1.00000
  O1 O 0.58282 0.00000 0.94863 1.00000
  O2 O 0.87391 0.00000 0.47642 1.00000
  O3 O 0.41818 0.50000 0.03222 1.00000
  O4 O 0.07475 0.50000 0.51814 1.00000
  O5 O 0.80509 0.71216 0.19911 1.00000
  O6 O 0.70313 0.28847 0.70622 1.00000
  O7 O 0.21552 0.19653 0.78203 1.00000
  O8 O 0.31048 0.81339 0.30849 1.00000
  O9 O 0.21552 0.80347 0.78203 1.00000
  O10 O 0.31048 0.18661 0.30849 1.00000
  O11 O 0.80509 0.28784 0.19911 1.00000
  O12 O 0.70313 0.71153 0.70622 1.00000
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