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-1.456 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. |
Density7.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO |
Band Gap2.242 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | 157.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 221.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 135.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 90.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 135.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 46.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 233.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 347.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 135.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 170.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 206.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 157.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 135.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 140.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 226.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 187.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 194.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 90.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 259.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 46.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 226.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 233.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 172.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 129.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 187.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 292.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 226.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 233.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 135.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 46.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 233.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 46.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 46.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 172.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.7 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 135.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 271.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 187.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 284.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 284.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 271.7 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05810 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.04504 | 0.00000 | 0.00000 |
0.34204 | 0.03280 | 0.99145 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.04930 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.27 | 0.00 | 0.00 |
0.00 | 5.06 | 0.00 |
0.00 | 0.00 | 5.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.55 | 0.00 | 0.00 |
0.00 | 6.82 | 0.00 |
0.00 | 0.00 | 13.65 |
Polycrystalline dielectric constant
εpoly∞
5.25
|
Polycrystalline dielectric constant
εpoly
10.67
|
Refractive Index n2.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbN (mvc-15384) | 0.4636 | 0.211 | 2 |
SnO (mp-545552) | 0.4716 | 0.071 | 2 |
BN (mp-569655) | 0.7255 | 0.321 | 2 |
C3N (mp-1096864) | 0.6611 | 0.924 | 2 |
P (mp-568348) | 0.7387 | 0.005 | 1 |
Explore more synthesis descriptions for materials of composition PbO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d O |
Final Energy/Atom-5.4354 eV |
Corrected Energy-46.2308 eV
Uncorrected energy = -43.4828 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -46.2308 eV
|
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)