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Zn(SnO2)2

Alexandria ALEX

Alex-ID: agm005259872 · Space group: Cmcm (#63)

Basic Information

Formula
Zn(SnO2)2
Alex-ID
agm005259872
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
189.49
ų
Cell a
5.5924
Å
Cell b
5.5924
Å
Cell c
10.9686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.47
°

Composition

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

Energy & Stability

Energy above hull
0.3956
eV/atom
Formation energy
-1.4874
eV/atom
Corrected total energy
-79.0573
eV
Raw total energy
-73.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
4.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Sn3O4 SnO2 ZnO

Computed at

2023-05-06 19:25:32.344832

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: agm005259872).

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 agm005259872
data_agm005259872
_cell_length_a     5.59244
_cell_length_b     5.59244
_cell_length_c     10.96860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.47059
_cell_volume       189.48730
_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
  Zn1 Zn 0.60141 0.39859 0.25000 1.00000
  Zn2 Zn 0.39859 0.60141 0.75000 1.00000
  Sn1 Sn 0.13211 0.86789 0.57630 1.00000
  Sn2 Sn 0.86789 0.13211 0.42370 1.00000
  Sn3 Sn 0.13211 0.86789 0.92370 1.00000
  Sn4 Sn 0.86789 0.13211 0.07630 1.00000
  O1 O 0.77035 0.22965 0.88595 1.00000
  O2 O 0.22965 0.77035 0.11405 1.00000
  O3 O 0.22965 0.77035 0.38595 1.00000
  O4 O 0.77035 0.22965 0.61405 1.00000
  O5 O 0.01655 0.98345 0.75000 1.00000
  O6 O 0.98345 0.01655 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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