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Y(SnO2)2

Alexandria ALEX

Alex-ID: agm005284411 · Space group: I4_1/a (#88)

Basic Information

Formula
Y(SnO2)2
Alex-ID
agm005284411
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
199.94
ų
Cell a
6.8695
Å
Cell b
6.8695
Å
Cell c
6.8695
Å
α angle
127.07
°
β angle
127.07
°
γ angle
78.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(SnO2)2
Y
2.00 · 14.3%
Sn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3595
eV/atom
Formation energy
-2.2448
eV/atom
Corrected total energy
-100.0301
eV
Raw total energy
-94.4118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_64_spg88

Decomposition

SnO Y2Sn2O7 Sn

Computed at

2023-05-06 19:26:38.429208

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: agm005284411).

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 agm005284411
data_agm005284411
_cell_length_a     6.86950
_cell_length_b     6.86950
_cell_length_c     6.86950
_cell_angle_alpha  127.07050
_cell_angle_beta   127.07050
_cell_angle_gamma  78.13570
_cell_volume       199.94147
_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 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.87500 0.62500 0.25000 1.00000
  Sn2 Sn 0.37500 0.62500 0.75000 1.00000
  Sn3 Sn 0.37500 0.62500 0.25000 1.00000
  Sn4 Sn 0.37500 0.12500 0.75000 1.00000
  O1 O 0.37358 0.01939 0.99887 1.00000
  O2 O 0.02053 0.37472 0.00113 1.00000
  O3 O 0.37642 0.23061 0.50113 1.00000
  O4 O 0.72947 0.87528 0.49887 1.00000
  O5 O 0.76939 0.27053 0.14581 1.00000
  O6 O 0.12472 0.62358 0.85419 1.00000
  O7 O 0.62528 0.62642 0.64581 1.00000
  O8 O 0.98061 0.97947 0.35419 1.00000
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