Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.016 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 311.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 311.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 187.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 240.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 311.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 187.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 249.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 311.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 311.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 311.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 311.6 |
C (mp-48) | <0 0 1> | <0 1 0> | 205.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 311.6 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 249.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 249.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 249.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 311.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 249.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 249.3 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 240.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 311.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 311.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 187.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 249.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 311.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 240.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 311.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 187.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 311.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 249.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 187.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 311.6 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 311.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 187.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 249.3 |
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 |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv P |
Final Energy/Atom-8.5510 eV |
Corrected Energy-786.6926 eV
-786.6926 eV = -786.6926 eV (uncorrected energy)
|
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)