Final Magnetic Moment0.004 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-0.958 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density9.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO2 + Au |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 231.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 158.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 142.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 256.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 48.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 329.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 121.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 121.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 231.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 231.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 85.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 329.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 48.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 31 | 82 | 0 | 0 | 0 |
31 | 103 | 82 | -0 | 0 | 0 |
82 | 82 | 193 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | 0.8 | -6.6 | -4.3 | 0 | 0 |
0.8 | 14.7 | -6.6 | 4.3 | 0 | 0 |
-6.6 | -6.6 | 10.8 | 0 | 0 | 0 |
-4.3 | 4.3 | 0 | 831.2 | 0 | 0 |
0 | 0 | 0 | 0 | 831.2 | -8.7 |
0 | 0 | 0 | 0 | -8.7 | 27.7 |
Shear Modulus GV21 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy33.00 |
Poisson's Ratio0.42 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Au O |
Final Energy/Atom-4.8271 eV |
Corrected Energy-20.7129 eV
-20.7129 eV = -19.3084 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)