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Sr3ZrSn2O9

Alexandria ALEX

Alex-ID: agm044673111 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sr3ZrSn2O9
Alex-ID
agm044673111
Elements
4
Sites
30
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
425.55
ų
Cell a
10.1408
Å
Cell b
10.1408
Å
Cell c
10.1408
Å
α angle
146.45
°
β angle
131.83
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3ZrSn2O9
Sr
6.00 · 20.0%
Zr
2.00 · 6.7%
Sn
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-2.9525
eV/atom
Corrected total energy
-221.0665
eV
Raw total energy
-208.4253
eV

Electronic Structure

Indirect band gap
2.8777
eV
Direct band gap
2.8777
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_7_spg71

Decomposition

SrSnO3 Sr2ZrSnO6

Computed at

2024-12-09 09:10:12.907506

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: agm044673111).

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 agm044673111
data_agm044673111
_cell_length_a     10.14080
_cell_length_b     10.14080
_cell_length_c     10.14080
_cell_angle_alpha  146.44738
_cell_angle_beta   131.83100
_cell_angle_gamma  59.97920
_cell_volume       425.55126
_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 0.75484 0.00000 0.75484 1.00000
  Sr2 Sr 0.08337 0.33644 0.74694 1.00000
  Sr3 Sr 0.41050 0.66356 0.74694 1.00000
  Sr4 Sr 0.24516 0.00000 0.24516 1.00000
  Sr5 Sr 0.58950 0.33644 0.25306 1.00000
  Sr6 Sr 0.91663 0.66356 0.25306 1.00000
  Zr1 Zr 0.33331 0.83331 0.50000 1.00000
  Zr2 Zr 0.66669 0.16669 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.83339 0.83339 0.00000 1.00000
  Sn3 Sn 0.16661 0.16661 0.00000 1.00000
  Sn4 Sn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75122 0.50000 0.25122 1.00000
  O2 O 0.08321 0.83559 0.24763 1.00000
  O3 O 0.41204 0.16441 0.24763 1.00000
  O4 O 0.41701 0.66322 0.24621 1.00000
  O5 O 0.75139 0.00139 0.25000 1.00000
  O6 O 0.08295 0.33384 0.25088 1.00000
  O7 O 0.58299 0.82919 0.24621 1.00000
  O8 O 0.91705 0.16793 0.25088 1.00000
  O9 O 0.24861 0.49861 0.25000 1.00000
  O10 O 0.24878 0.50000 0.74878 1.00000
  O11 O 0.58796 0.83559 0.75237 1.00000
  O12 O 0.91679 0.16441 0.75237 1.00000
  O13 O 0.58299 0.33678 0.75379 1.00000
  O14 O 0.91705 0.66616 0.74912 1.00000
  O15 O 0.24861 0.99861 0.75000 1.00000
  O16 O 0.41701 0.17081 0.75379 1.00000
  O17 O 0.75139 0.50139 0.75000 1.00000
  O18 O 0.08295 0.83207 0.74912 1.00000
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