Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 eVThe 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2O3 |
Band Gap0.959 eVIn 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. |
Hermann MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 323.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 323.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 86.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 215.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 323.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 162.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 350.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 260.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 296.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 350.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 189.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 142.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 350.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 350.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 323.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 242.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 296.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 350.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 323.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 27.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 323.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 189.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 162.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 108.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 323.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
257 | 132 | 99 | 8 | 0 | 0 |
132 | 257 | 99 | -8 | 0 | 0 |
99 | 99 | 203 | 0 | 0 | 0 |
8 | -8 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 8 |
0 | 0 | 0 | 0 | 8 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -2.4 | -1.7 | -1.2 | 0 | 0 |
-2.4 | 5.8 | -1.7 | 1.2 | 0 | 0 |
-1.7 | -1.7 | 6.6 | 0 | 0 | 0 |
-1.2 | 1.2 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | -2.3 |
0 | 0 | 0 | 0 | -2.3 | 16.3 |
Shear Modulus GV61 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR149 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSnS3 (mp-1093994) | 0.1418 | 0.169 | 3 |
LiMgH3 (mp-23736) | 0.1921 | 0.009 | 3 |
ZrCoO3 (mp-761293) | 0.1444 | 0.097 | 3 |
NiSnO3 (mp-770398) | 0.1719 | 0.026 | 3 |
Zr2N2O (mp-776239) | 0.1828 | 0.099 | 3 |
Li3Nb4NiO12 (mp-772009) | 0.3961 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.4037 | 0.030 | 4 |
Mg2VWO6 (mvc-5881) | 0.3667 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3949 | 0.128 | 4 |
InNi2SbO6 (mp-1078367) | 0.3134 | 0.000 | 4 |
In2S3 (mp-22375) | 0.1234 | 0.023 | 2 |
Sc2O3 (mp-755313) | 0.0809 | 0.039 | 2 |
Yb3N2 (mp-864675) | 0.1238 | 0.000 | 2 |
Y2O3 (mp-754759) | 0.0645 | 0.051 | 2 |
Ga2O3 (mp-1243) | 0.1319 | 0.030 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6084 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7275 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6886 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition In2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d O |
Final Energy/Atom-5.6249 eV |
Corrected Energy-60.3711 eV
Uncorrected energy = -56.2491 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -60.3711 eV
|
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)