material

InCuO2

ID:

mp-20930

DOI:

10.17188/1196122


Tags: Copper(I) indium oxide Copper(I) indium dioxide

Material Details

Final Magnetic Moment
0.000 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
-1.492 eV

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

Energy Above Hull / Atom
0.005 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
6.11 g/cm3

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

Decomposes To
Cu2O + In2O3
Band Gap
0.269 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 55687 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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.

Apply Gaussian smoothing:

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 68.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.004 272.9
Si (mp-149) <1 1 1> <0 0 1> 0.006 155.9
Cu (mp-30) <1 1 1> <0 0 1> 0.007 68.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.007 155.9
GaN (mp-804) <0 0 1> <0 0 1> 0.009 116.9
InP (mp-20351) <1 1 1> <0 0 1> 0.009 185.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.010 126.7
C (mp-48) <0 0 1> <0 0 1> 0.012 68.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.015 68.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 68.2
C (mp-66) <1 0 0> <0 0 1> 0.023 204.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.023 116.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.024 243.6
CdS (mp-672) <0 0 1> <0 0 1> 0.024 185.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.032 302.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.032 185.1
AlN (mp-661) <1 0 0> <1 0 0> 0.035 235.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.041 87.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.042 263.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.043 302.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.043 126.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.044 263.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.057 155.9
C (mp-48) <1 1 0> <0 0 1> 0.058 233.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.065 116.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.065 302.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.068 155.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.068 185.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.072 78.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.072 341.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.076 97.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.076 29.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.077 185.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.082 155.9
CdS (mp-672) <1 0 1> <1 0 0> 0.085 293.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.085 126.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.090 233.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.090 272.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.091 311.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.093 214.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.093 272.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.093 233.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.094 311.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.100 311.8
Ge (mp-32) <1 1 0> <0 0 1> 0.100 233.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.101 185.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.103 155.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.104 272.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.117 311.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 69 92 1 0 0
69 166 92 -1 0 0
92 92 304 0 0 0
1 -1 0 19 0 0
0 0 0 0 19 1
0 0 0 0 1 48
Compliance Tensor Sij (10-12Pa-1)
8 -2.4 -1.7 -0.3 0 0
-2.4 8 -1.7 0.3 0 0
-1.7 -1.7 4.3 0 0 0
-0.3 0.3 0 53.8 0 0
0 0 0 0 53.8 -0.6
0 0 0 0 -0.6 20.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
2.04
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.78 0.00 0.00
0.00 5.78 -0.00
0.00 -0.00 4.99
Dielectric Tensor εij (total)
9.83 0.00 0.00
0.00 9.83 -0.00
0.00 -0.00 7.28
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.52
Polycrystalline dielectric constant εpoly
(total)
8.98
Refractive Index n
2.35
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHgO2 (mp-7041) 0.0199 0.000 3
ScCuO2 (mp-3642) 0.0690 0.000 3
YbAgO2 (mp-13166) 0.0732 0.129 3
ScCuO2 (mp-4636) 0.0688 0.001 3
InCuO2 (mp-549158) 0.0047 0.005 3
CeSe2 (mp-1080306) 0.7126 0.189 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d Cu_pv O
Final Energy/Atom
-5.3277 eV
Corrected Energy
-22.6849 eV
Uncorrected energy = -21.3109 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -22.6849 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91856
  • 91058
  • 55687
  • 91855
  • 186619
Submitted by
User remarks:
  • Copper(I) indium oxide

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)