material

In2O3
ID:

mp-22598
DOI:

10.17188/1198812

Tags: Indium oxide (2/3) Diindium trioxide Indium oxide Diindium trioxide - C-type

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.006 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.75 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.933 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 106.1
CdS (mp-672) <0 0 1> <1 1 1> 0.000 183.8
Al (mp-134) <1 0 0> <1 0 0> 0.000 212.2
Mg (mp-153) <0 0 1> <1 1 1> 0.006 183.8
InP (mp-20351) <1 1 0> <1 1 0> 0.007 150.1
InP (mp-20351) <1 1 1> <1 1 1> 0.007 183.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 212.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.031 183.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.073 183.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.074 183.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.162 106.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.176 212.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.250 150.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.251 183.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.872 212.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.878 212.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.944 212.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
223 106 106 0 0 0
106 223 106 0 0 0
106 106 223 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.1 -2.1 0 0 0
-2.1 6.4 -2.1 0 0 0
-2.1 -2.1 6.4 0 0 0
0 0 0 17.6 0 0
0 0 0 0 17.6 0
0 0 0 0 0 17.6
Shear Modulus GV
58 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.90 0.00 -0.00
0.00 4.90 -0.00
-0.00 -0.00 4.90
Dielectric Tensor εij (total)
12.31 0.00 -0.00
0.00 12.31 -0.00
-0.00 -0.00 12.31
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.90
Polycrystalline dielectric constant εpoly
(total)
12.31
Refractive Index n
2.21
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyY7O12 (mp-766292) 0.0905 0.001 3
Y15TmO24 (mp-757001) 0.0931 0.001 3
Dy29Y3O48 (mp-774100) 0.0913 0.000 3
Y13Ho19O48 (mp-758033) 0.0925 0.000 3
DyY3O6 (mp-757197) 0.0906 0.000 3
CaLa2BiO6 (mvc-15176) 0.4614 0.078 4
Mg2VWO6 (mvc-5881) 0.4641 0.018 4
Mg2TiWO6 (mvc-5939) 0.4668 0.128 4
Mg2CrWO6 (mvc-5960) 0.4698 0.047 4
InNi2SbO6 (mp-1078367) 0.4202 0.000 4
Ho2O3 (mp-812) 0.0960 0.000 2
Er2O3 (mp-679) 0.0871 0.000 2
Lu2O3 (mp-1427) 0.0736 0.000 2
Tm2O3 (mp-1767) 0.0798 0.000 2
Y2O3 (mp-2652) 0.0910 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.6156 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.7188 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6757 0.054 5
Li4V2CrTeO12 (mp-775632) 0.7467 0.181 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s00339-013-7799-8
Thin (7080nm) ITO layers were deposited on Corning glass by DC magnetron sputtering at 230C (ITO-230) and at nominally room temperature (ITO-RT). In the latter case, some unintentional heating up [...]
10.1016/j.apsusc.2008.09.032
The setup for the experimental consists of a furnace system equipped with a proportional integral differential (PID) controller and a horizontal alumina tube. A clean p-type Si substrate is put on the [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition In2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d O
Final Energy/Atom
-5.6543 eV
Corrected Energy
-242.6584 eV
Uncorrected energy = -226.1704 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Corrected energy = -242.6584 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 181833
  • 190344
  • 182792
  • 169426
  • 184331
  • 14388
  • 169432
  • 190345
  • 182789
  • 41265
  • 169429
  • 640178
  • 33649
  • 640179
  • 169423
  • 187791
  • 14387
  • 169420
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User remarks:
  • Diindium trioxide - C-type

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)