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InO3

Alexandria ALEX

Alex-ID: agm005257612 · Space group: Immm (#71)

Basic Information

Formula
InO3
Alex-ID
agm005257612
Elements
2
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.59
ų
Cell a
6.7846
Å
Cell b
6.7846
Å
Cell c
6.7846
Å
α angle
118.92
°
β angle
108.71
°
γ angle
101.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InO3
In
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-1.0453
eV/atom
Corrected total energy
-87.3020
eV
Raw total energy
-78.8745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
7.0981
Total magnetisation
0.1689
μB

Additional Information

Prototype ID

AB3_1101_spg44

Decomposition

InO5 In2O3

Computed at

2023-05-07 10:06:46.686512

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: agm005257612).

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 agm005257612
data_agm005257612
_cell_length_a     6.78456
_cell_length_b     6.78456
_cell_length_c     6.78456
_cell_angle_alpha  118.92053
_cell_angle_beta   108.70703
_cell_angle_gamma  101.28414
_cell_volume       234.59122
_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
  In1 In 0.00043 0.50371 0.00360 1.00000
  In2 In 0.50011 0.50371 0.50328 1.00000
  In3 In 0.49989 0.00317 0.00360 1.00000
  In4 In 0.99957 0.00317 0.50328 1.00000
  O1 O 0.86604 0.77123 0.90519 1.00000
  O2 O 0.13401 0.23560 0.10159 1.00000
  O3 O 0.86599 0.96757 0.10159 1.00000
  O4 O 0.13396 0.03914 0.90519 1.00000
  O5 O 0.41567 0.83959 0.25526 1.00000
  O6 O 0.58425 0.16722 0.75147 1.00000
  O7 O 0.58433 0.83959 0.42391 1.00000
  O8 O 0.41575 0.16722 0.58297 1.00000
  O9 O 0.65483 0.34661 0.31490 1.00000
  O10 O 0.34517 0.66007 0.69178 1.00000
  O11 O 0.96828 0.66007 0.31490 1.00000
  O12 O 0.03172 0.34661 0.69178 1.00000
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