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Zn(SnO2)2

Alexandria ALEX

Alex-ID: agm005259757 · Space group: R3m (#160)

Basic Information

Formula
Zn(SnO2)2
Alex-ID
agm005259757
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
202.47
ų
Cell a
6.5310
Å
Cell b
6.5310
Å
Cell c
6.5310
Å
α angle
61.24
°
β angle
61.24
°
γ angle
61.24
°

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
0.2178
eV/atom
Formation energy
-1.6652
eV/atom
Corrected total energy
-81.5461
eV
Raw total energy
-75.9277
eV

Electronic Structure

Indirect band gap
0.1329
eV
Direct band gap
0.3773
eV
DOS at Fermi level
0.5738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Sn3O4 SnO2 ZnO

Computed at

2023-05-06 19:24:13.185729

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: agm005259757).

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 agm005259757
data_agm005259757
_cell_length_a     6.53101
_cell_length_b     6.53101
_cell_length_c     6.53101
_cell_angle_alpha  61.23901
_cell_angle_beta   61.23901
_cell_angle_gamma  61.23901
_cell_volume       202.47043
_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 0.99570 0.99570 0.99570 1.00000
  Zn2 Zn 0.37542 0.37542 0.37542 1.00000
  Sn1 Sn 0.75652 0.75652 0.75652 1.00000
  Sn2 Sn 0.37420 0.87778 0.37420 1.00000
  Sn3 Sn 0.37420 0.37420 0.87778 1.00000
  Sn4 Sn 0.87778 0.37420 0.37420 1.00000
  O1 O 0.18830 0.60574 0.60574 1.00000
  O2 O 0.60574 0.60574 0.18830 1.00000
  O3 O 0.60574 0.18830 0.60574 1.00000
  O4 O 0.60887 0.60887 0.60887 1.00000
  O5 O 0.13079 0.13079 0.13079 1.00000
  O6 O 0.13039 0.59593 0.13039 1.00000
  O7 O 0.13039 0.13039 0.59593 1.00000
  O8 O 0.59593 0.13039 0.13039 1.00000
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