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-0.807 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbS |
Band Gap2.079 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 180.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 288.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 324.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 216.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 180.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 144.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 36.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 180.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 180.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 324.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 324.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 252.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 288.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 216.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 324.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 360.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 288.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 180.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 144.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 288.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 144.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 360.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 180.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 108.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 180.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 36.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 180.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 180.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 288.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 288.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 108.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 324.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 180.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 180.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 180.3 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.00 | 0.00 | 0.00 |
0.00 | 1.48 | 0.00 |
0.00 | 0.00 | 6.03 |
Dielectric Tensor εij (total) |
||
---|---|---|
172.91 | 0.00 | 0.00 |
0.00 | 1.52 | 0.00 |
0.00 | 0.00 | 202.32 |
Polycrystalline dielectric constant
εpoly∞
4.50
|
Polycrystalline dielectric constant
εpoly
125.58
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReCl4O (mp-27297) | 0.7188 | 0.000 | 3 |
OsCl4O (mp-556006) | 0.7065 | 0.000 | 3 |
MoCl4O (mp-505000) | 0.7154 | 0.086 | 3 |
PbSe (mp-22009) | 0.4442 | 0.074 | 2 |
PbS (mp-20526) | 0.3790 | 0.058 | 2 |
PbS (mp-561320) | 0.3702 | 0.058 | 2 |
PbS (mp-1067627) | 0.1548 | 0.059 | 2 |
PbS (mp-1067933) | 0.4068 | 0.058 | 2 |
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-4.3994 eV |
Corrected Energy-37.8487 eV
-37.8487 eV = -35.1948 eV (uncorrected energy) - 2.6538 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)