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-0.806 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbS |
Band Gap2.053 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 289.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 325.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 325.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 181.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 325.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 289.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 108.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 181.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 253.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 181.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 362.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 289.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 325.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 325.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 325.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 289.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 144.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 181.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 253.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 181.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 289.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 217.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 217.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 181.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 289.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 217.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 289.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 289.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 289.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 181.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 181.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 36.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 181.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 253.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 181.0 |
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 |
---|---|---|---|
ReCl4O (mp-27297) | 0.7247 | 0.000 | 3 |
OsCl4O (mp-556006) | 0.7243 | 0.000 | 3 |
MoCl4O (mp-505000) | 0.6431 | 0.086 | 3 |
PbSe (mp-22009) | 0.6923 | 0.074 | 2 |
PbS (mp-20526) | 0.7043 | 0.058 | 2 |
SnSe (mp-8936) | 0.6935 | 0.044 | 2 |
PbS (mp-557719) | 0.3702 | 0.058 | 2 |
PbS (mp-1067627) | 0.4122 | 0.059 | 2 |
O2 (mp-607540) | 0.5408 | 0.124 | 1 |
H2 (mp-632291) | 0.6798 | 0.000 | 1 |
O2 (mp-1091399) | 0.6950 | 0.186 | 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-4.3991 eV |
Corrected Energy-18.9233 eV
-18.9233 eV = -17.5963 eV (uncorrected energy) - 1.3269 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)