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YSnO3

Alexandria ALEX

Alex-ID: agm005283556 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
YSnO3
Alex-ID
agm005283556
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
294.86
ų
Cell a
5.7831
Å
Cell b
5.5553
Å
Cell c
10.5781
Å
α angle
60.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSnO3
Y
4.00 · 20.0%
Sn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-2.7961
eV/atom
Corrected total energy
-157.2840
eV
Raw total energy
-148.8565
eV

Electronic Structure

Indirect band gap
1.6955
eV
Direct band gap
1.9592
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Y2Sn2O7 Y2O3 Sn

Computed at

2023-05-08 09:46:51.469234

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: agm005283556).

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 agm005283556
data_agm005283556
_cell_length_a     5.78313
_cell_length_b     5.55526
_cell_length_c     10.57806
_cell_angle_alpha  60.18540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.85767
_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
  Y1 Y 0.44487 0.28398 0.25051 1.00000
  Y2 Y 0.05513 0.28398 0.75051 1.00000
  Y3 Y 0.94487 0.71602 0.24949 1.00000
  Y4 Y 0.55513 0.71602 0.74949 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.77774 0.57450 0.60662 1.00000
  O2 O 0.69846 0.31220 0.41300 1.00000
  O3 O 0.27774 0.42550 0.89338 1.00000
  O4 O 0.19846 0.68780 0.08700 1.00000
  O5 O 0.22226 0.42550 0.39338 1.00000
  O6 O 0.30154 0.68780 0.58700 1.00000
  O7 O 0.72226 0.57450 0.10662 1.00000
  O8 O 0.80154 0.31220 0.91300 1.00000
  O9 O 0.90146 0.87380 0.80187 1.00000
  O10 O 0.59854 0.87380 0.30187 1.00000
  O11 O 0.40146 0.12620 0.69813 1.00000
  O12 O 0.09854 0.12620 0.19813 1.00000
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