Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.907 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrI4 |
Band Gap2.058 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 150.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 226.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 301.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 150.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 226.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 301.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 301.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 226.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 150.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 150.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 226.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 150.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 150.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 301.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 150.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 226.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 150.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 301.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 301.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 226.1 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 301.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 301.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 150.7 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 226.1 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv I |
Final Energy/Atom-3.8316 eV |
Corrected Energy-76.6312 eV
-76.6312 eV = -76.6312 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)