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 / Atom0.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density10.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb + Zn |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 180.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 336.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 265.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 360.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 265.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 336.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 288.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 214.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 265.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 270.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 202.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 336.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 144.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 247.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 202.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 336.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 265.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 214.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 265.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 143.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 143.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 337.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 240.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 192.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 337.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 240.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 212.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 90.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 112.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 318.2 |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0031 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.2749 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.0309 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3171 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3774 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4192 | 0.193 | 4 |
Th3S (mp-978993) | 0.0124 | 0.745 | 2 |
Tl3H (mp-971835) | 0.0003 | 0.403 | 2 |
ZnIn3 (mp-971832) | 0.0158 | 0.098 | 2 |
RbF3 (mp-975337) | 0.0094 | 0.358 | 2 |
Au3Br (mp-984614) | 0.0002 | 0.428 | 2 |
Na (mp-974920) | 0.0610 | 0.002 | 1 |
Rb (mp-975519) | 0.0126 | 0.017 | 1 |
Tl (mp-151) | 0.0728 | 0.010 | 1 |
Sn (mp-623511) | 0.1109 | 0.051 | 1 |
In (mp-1055994) | 0.0349 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Pb_d |
Final Energy/Atom-2.9786 eV |
Corrected Energy-11.9146 eV
-11.9146 eV = -11.9146 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)