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-1.446 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density6.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + PbO |
Band Gap2.881 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 MauguinP421c [114] |
HallP 4 2n |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 235.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 276.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 111.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 235.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 314.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 235.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 235.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 314.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 314.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 314.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 235.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 276.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 314.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 314.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 276.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 111.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 209.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 276.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 69.2 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 235.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 111.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 235.8 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 131.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 314.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 314.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 276.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 235.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 276.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 157.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 69.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 276.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 235.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 157.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 276.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 69.2 |
C (mp-48) | <1 0 0> | <1 0 1> | 209.5 |
C (mp-48) | <1 0 1> | <1 1 1> | 261.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 235.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 138.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.22650 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.22650 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.19997 |
Piezoelectric Modulus ‖eij‖max0.22650 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.45 | 0.00 | 0.00 |
0.00 | 4.45 | 0.00 |
0.00 | 0.00 | 4.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.03 | 0.00 | 0.00 |
0.00 | 8.03 | 0.00 |
0.00 | 0.00 | 8.08 |
Polycrystalline dielectric constant
εpoly∞
4.43
|
Polycrystalline dielectric constant
εpoly
8.05
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H5N2F (mp-27235) | 0.6447 | 0.147 | 3 |
Zn(HO)2 (mp-697146) | 0.6413 | 0.013 | 3 |
Zn(HO)2 (mp-625830) | 0.5730 | 0.000 | 3 |
Zn(HO)2 (mp-625857) | 0.5833 | 0.001 | 3 |
Sn3(HO2)2 (mp-625541) | 0.1645 | 0.014 | 3 |
KCu(CN)2 (mp-6802) | 0.7124 | 0.127 | 4 |
SnH4(ClO)2 (mp-721686) | 0.7117 | 0.006 | 4 |
PAuClF3 (mp-558523) | 0.7282 | 0.000 | 4 |
BH2CO (mp-696298) | 0.6208 | 0.676 | 4 |
CrO3 (mp-779986) | 0.7179 | 0.096 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Pb_d O |
Final Energy/Atom-5.2906 eV |
Corrected Energy-201.6971 eV
-201.6971 eV = -190.4605 eV (uncorrected energy) - 11.2366 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)