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-0.826 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 269.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 254.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 239.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 299.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 239.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 268.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 239.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 89.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 239.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 239.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 299.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 59.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 239.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 254.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 239.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 299.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 268.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 239.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 59.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 299.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 89.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 254.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 269.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 201.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 239.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 299.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 269.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 179.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 179.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 254.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 89.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 239.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 299.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 239.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 239.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 179.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 179.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 299.7 |
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 |
---|---|---|---|
Zr2InNi2 (mp-632502) | 0.2670 | 0.000 | 3 |
Ho2Pd2Pb (mp-31089) | 0.3945 | 0.000 | 3 |
Hf2InNi2 (mp-669575) | 0.2513 | 0.003 | 3 |
Tm2Pd2Pb (mp-581968) | 0.3958 | 0.000 | 3 |
Ca2PbAu2 (mp-20723) | 0.3796 | 0.000 | 3 |
Zr3Ga2 (mp-30684) | 0.7369 | 0.000 | 2 |
Y3Au2 (mp-1080493) | 0.6827 | 0.032 | 2 |
Zr3Al2 (mp-13470) | 0.7096 | 0.033 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Pb_d Au |
Final Energy/Atom-3.4939 eV |
Corrected Energy-69.8786 eV
-69.8786 eV = -69.8786 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)