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ZnInO3

Alexandria ALEX

Alex-ID: agm002172802 · Space group: R3c (#161)

Basic Information

Formula
ZnInO3
Alex-ID
agm002172802
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
120.02
ų
Cell a
5.4025
Å
Cell b
5.4025
Å
Cell c
5.6812
Å
α angle
61.61
°
β angle
61.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInO3
Zn
2.00 · 20.0%
O
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-1.5477
eV/atom
Corrected total energy
-53.3223
eV
Raw total energy
-49.1086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3376
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

ZnO6 In2O3 ZnO

Computed at

2018-06-08 12:36:25

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: agm002172802).

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 agm002172802
data_agm002172802
_cell_length_a     5.40250
_cell_length_b     5.40250
_cell_length_c     5.68119
_cell_angle_alpha  61.60990
_cell_angle_beta   61.60990
_cell_angle_gamma  60.00000
_cell_volume       120.02267
_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 0.29553 0.29553 0.11340 1.00000
  Zn2 Zn 0.79553 0.79553 0.61340 1.00000
  O1 O 0.92158 0.18413 0.30571 1.00000
  O2 O 0.58859 0.92158 0.30571 1.00000
  O3 O 0.18413 0.58859 0.30571 1.00000
  O4 O 0.08859 0.68413 0.80571 1.00000
  O5 O 0.68413 0.42158 0.80571 1.00000
  O6 O 0.42158 0.08859 0.80571 1.00000
  In1 In 0.00877 0.00877 0.97368 1.00000
  In2 In 0.50877 0.50877 0.47368 1.00000
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