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 / Atom0.258 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.259 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. |
Density9.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP7Pb + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 349.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 218.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 269.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 266.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 153.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 192.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 66.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 333.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 153.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 269.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 269.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 273.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 192.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 153.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 333.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 273.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 231.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 269.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 194.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 269.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 269.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 66.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 115.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 192.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 115.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 192.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 115.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 66.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 115.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 273.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 266.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 192.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 273.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 218.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 269.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 192.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 115.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 116.6 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCuNi2 (mp-1079193) | 0.1285 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2797 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1700 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3194 | 0.193 | 4 |
MnSn3 (mp-974906) | 0.0664 | 0.266 | 2 |
Mn3Be (mp-974571) | 0.0785 | 0.086 | 2 |
Hf3Pt (mp-974049) | 0.0278 | 0.186 | 2 |
Ge3B (mp-976080) | 0.0631 | 0.982 | 2 |
ThPt3 (mp-865400) | 0.0792 | 0.000 | 2 |
Y (mp-1059189) | 0.1721 | 0.003 | 1 |
Er (mp-99) | 0.1930 | 0.010 | 1 |
Ho (mp-144) | 0.1931 | 0.014 | 1 |
Tm (mp-143) | 0.1935 | 0.003 | 1 |
Pr (mp-1009594) | 0.1894 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Pb_d |
Final Energy/Atom-3.8795 eV |
Corrected Energy-31.0360 eV
-31.0360 eV = -31.0360 eV (uncorrected energy)
|
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)