Final Magnetic Moment0.001 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-0.629 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.356 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO + Pb |
Band Gap0.000 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 MauguinPn3m [224] |
HallP 4n 2 3 1n |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 51.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 149.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 89.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 269.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 296.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 155.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 84.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 209.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 127.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 149.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 211.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 149.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 269.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 149.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 211.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 84.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 296.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 296.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 338.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 329.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 269.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 84.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 296.5 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 259.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 127.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 169.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 207.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 207.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 207.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 149.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 51.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 207.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 207.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 89.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 48 | 48 | 0 | 0 | 0 |
48 | 77 | 48 | 0 | 0 | 0 |
48 | 48 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.2 | -9.7 | -9.7 | 0 | 0 | 0 |
-9.7 | 25.2 | -9.7 | 0 | 0 | 0 |
-9.7 | -9.7 | 25.2 | 0 | 0 | 0 |
0 | 0 | 0 | 40.1 | 0 | 0 |
0 | 0 | 0 | 0 | 40.1 | 0 |
0 | 0 | 0 | 0 | 0 | 40.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag3AuS2 (mp-34460) | 0.4516 | 0.000 | 3 |
Be(CN)2 (mp-35687) | 0.7135 | 0.226 | 3 |
AlPO4 (mp-545974) | 0.4537 | 0.011 | 3 |
Mg2ZnN2 (mp-1029265) | 0.7128 | 1.954 | 3 |
ZnSO4 (mp-545756) | 0.6996 | 0.038 | 3 |
CuCSN (mp-672285) | 0.7330 | 0.157 | 4 |
CuCSN (mp-559044) | 0.7279 | 0.157 | 4 |
Au2S (mp-947) | 0.0004 | 0.000 | 2 |
Cs2Se (mp-1011697) | 0.0004 | 0.306 | 2 |
Cu2O (mp-361) | 0.0004 | 0.000 | 2 |
CdB2 (mp-1072852) | 0.0004 | 2.567 | 2 |
Zr2O (mp-10735) | 0.0004 | 0.228 | 2 |
C (mp-1095534) | 0.6917 | 1.121 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d O |
Final Energy/Atom-4.5191 eV |
Corrected Energy-28.5191 eV
-28.5191 eV = -27.1145 eV (uncorrected energy) - 1.4046 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)