Final Magnetic Moment0.002 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-0.808 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbS |
Band Gap0.784 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 134.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 95.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 283.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 164.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 223.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 253.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 170.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 109.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 341.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 158.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 280.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 170.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 119.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 70.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 253.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 59.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 109.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 284.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 219.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 253.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 283.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 223.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 74.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 170.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 274.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 95.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 284.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 14.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 126.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 59.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 119.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 70.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 284.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 140.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.7 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 329.5 |
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 |
---|---|---|---|
Na(SnAs)2 (mp-9378) | 0.5482 | 0.000 | 3 |
LiNiS2 (mp-754727) | 0.5651 | 0.091 | 3 |
NaVO2 (mp-770068) | 0.5611 | 0.067 | 3 |
NaSnSb (mp-952566) | 0.5169 | 0.000 | 3 |
NaSnP (mp-29529) | 0.5349 | 0.000 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.7086 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.7058 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.7118 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.7125 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6979 | 0.107 | 4 |
GeP3 (mp-7542) | 0.4985 | 0.029 | 2 |
FeO (mp-849689) | 0.5753 | 0.104 | 2 |
MoN (mp-2811) | 0.5656 | 0.000 | 2 |
MgSi2 (mp-1073325) | 0.5348 | 0.155 | 2 |
MnTe (mp-1079443) | 0.5192 | 0.181 | 2 |
Na (mp-999501) | 0.7283 | 0.116 | 1 |
Bi (mp-23152) | 0.6438 | 0.000 | 1 |
As (mp-11) | 0.4018 | 0.000 | 1 |
Sb (mp-104) | 0.5841 | 0.000 | 1 |
P (mp-130) | 0.4397 | 0.086 | 1 |
Explore more synthesis descriptions for materials of composition PbS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d S |
Final Energy/Atom-4.4011 eV |
Corrected Energy-18.9314 eV
-18.9314 eV = -17.6045 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)