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-1.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density9.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb3O4 + PbO2 |
Band Gap1.120 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
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> | 236.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 118.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 165.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 103.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 293.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 289.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 206.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 283.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 124.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 269.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 118.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 42.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 209.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 289.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 103.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 203.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 165.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 305.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 354.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 241.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 289.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 103.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 289.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 67.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 83.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 124.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 101.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 212.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 354.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 83.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 206.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 212.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 237.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 67.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 237.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 101.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 135.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaMoN (mp-9587) | 0.6947 | 0.019 | 3 |
Li3V2O6 (mp-762268) | 0.7229 | 0.082 | 3 |
Na6Sn2O7 (mp-777814) | 0.6699 | 0.074 | 3 |
HoAgS2 (mp-18262) | 0.7230 | 0.000 | 3 |
Li3Mn4O8 (mp-1080207) | 0.7194 | 0.067 | 3 |
Li6Mn2O5F2 (mp-767601) | 0.7092 | 0.180 | 4 |
Na5Li3Ti5O14 (mp-761849) | 0.7360 | 0.041 | 4 |
Li6Mn5Ni3O16 (mp-763980) | 0.7372 | 0.080 | 4 |
Na3LiWO5 (mp-566232) | 0.7254 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d O |
Final Energy/Atom-5.3078 eV |
Corrected Energy-57.2918 eV
-57.2918 eV = -53.0781 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)