Final Magnetic Moment0.000 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-2.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density6.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa2O3 |
Band Gap2.654 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*
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SubclassificationLCEBR†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 288.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 266.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 376.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 354.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 288.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 221.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 238.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 275.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 242.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 354.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 354.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 206.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 199.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 266.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 354.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 354.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 66.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 22.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 288.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 110.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 68.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 22.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 288.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSnS3 (mp-1093994) | 0.1387 | 0.169 | 3 |
LiMnF3 (mp-764337) | 0.1514 | 0.040 | 3 |
ZrCoO3 (mp-761293) | 0.1288 | 0.097 | 3 |
NiSnO3 (mp-770398) | 0.1454 | 0.026 | 3 |
Zr2N2O (mp-776239) | 0.1582 | 0.099 | 3 |
Li3Nb4NiO12 (mp-772009) | 0.3769 | 0.089 | 4 |
Mg2VWO6 (mvc-5881) | 0.3336 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3622 | 0.128 | 4 |
InNi2SbO6 (mp-1078367) | 0.2813 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3648 | 0.000 | 4 |
In2S3 (mp-22375) | 0.1085 | 0.023 | 2 |
Sc2O3 (mp-755313) | 0.0714 | 0.039 | 2 |
Fe2O3 (mp-24972) | 0.1005 | 0.000 | 2 |
Fe2O3 (mp-714977) | 0.1133 | 0.000 | 2 |
Fe2O3 (mp-796253) | 0.0978 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5921 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7142 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6749 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7351 | 0.181 | 5 |
Explore more synthesis descriptions for materials of composition Ga2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d O |
Final Energy/Atom-6.0070 eV |
Corrected Energy-64.2836 eV
-64.2836 eV = -60.0698 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)