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Zn(SnO2)4

Alexandria ALEX

Alex-ID: agm005269346 · Space group: I4/m (#87)

Basic Information

Formula
Zn(SnO2)4
Alex-ID
agm005269346
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
193.30
ų
Cell a
7.9114
Å
Cell b
7.9114
Å
Cell c
10.9430
Å
α angle
46.27
°
β angle
46.27
°
γ angle
23.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(SnO2)4
Zn
1.00 · 7.7%
Sn
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-1.8196
eV/atom
Corrected total energy
-80.6105
eV
Raw total energy
-74.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.3616
eV
DOS at Fermi level
0.6493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

Sn3O4 SnO2 ZnO

Computed at

2023-05-06 14:48:05.531942

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: agm005269346).

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 agm005269346
data_agm005269346
_cell_length_a     7.91139
_cell_length_b     7.91139
_cell_length_c     10.94295
_cell_angle_alpha  46.26724
_cell_angle_beta   46.26724
_cell_angle_gamma  23.48778
_cell_volume       193.30496
_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 0.48394 0.48394 0.03257 1.00000
  Sn1 Sn 0.63532 0.63532 0.54686 1.00000
  Sn2 Sn 0.14859 0.14859 0.21772 1.00000
  Sn3 Sn 0.82018 0.82018 0.84864 1.00000
  Sn4 Sn 0.33354 0.33354 0.51944 1.00000
  O1 O 0.82333 0.82333 0.65387 1.00000
  O2 O 0.44409 0.44409 0.73601 1.00000
  O3 O 0.52473 0.52473 0.33043 1.00000
  O4 O 0.14555 0.14555 0.41241 1.00000
  O5 O 0.14171 0.14171 0.66535 1.00000
  O6 O 0.77319 0.77319 0.08759 1.00000
  O7 O 0.82714 0.82714 0.40099 1.00000
  O8 O 0.19562 0.19562 0.97877 1.00000
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