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ZnIn2SnO6

Alexandria ALEX

Alex-ID: agm004948992 · Space group: R3 (#146)

Basic Information

Formula
ZnIn2SnO6
Alex-ID
agm004948992
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
125.90
ų
Cell a
5.4752
Å
Cell b
5.4753
Å
Cell c
5.7887
Å
α angle
61.77
°
β angle
61.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn2SnO6
Zn
1.00 · 10.0%
In
2.00 · 20.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.9409
eV/atom
Corrected total energy
-59.9790
eV
Raw total energy
-55.7652
eV

Electronic Structure

Indirect band gap
1.0596
eV
Direct band gap
1.1497
eV
DOS at Fermi level
-0.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

SnO2 In2O3 ZnO

Computed at

2022-08-01 07:00:00.009923

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: agm004948992).

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 agm004948992
data_agm004948992
_cell_length_a     5.47517
_cell_length_b     5.47528
_cell_length_c     5.78871
_cell_angle_alpha  61.77336
_cell_angle_beta   61.77597
_cell_angle_gamma  59.99864
_cell_volume       125.89523
_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 0.80191 0.80195 0.59427 1.00000
  In1 In 0.52673 0.52672 0.41983 1.00000
  In2 In 0.02267 0.02266 0.93200 1.00000
  Sn1 Sn 0.31526 0.31526 0.05423 1.00000
  O1 O 0.60366 0.21118 0.24916 1.00000
  O2 O 0.21121 0.93599 0.24912 1.00000
  O3 O 0.93601 0.60365 0.24911 1.00000
  O4 O 0.42516 0.70347 0.75582 1.00000
  O5 O 0.70346 0.11555 0.75584 1.00000
  O6 O 0.11552 0.42517 0.75582 1.00000
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