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 / Atom-0.325 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density10.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfH2 + H2 |
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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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> | 195.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 124.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 65.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 46.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 288.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 55.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 228.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 250.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 102.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 290.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 222.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 177.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 165.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 288.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 326.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 145.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 148.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 131.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 333.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 111.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 233.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 288.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 52.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 288.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 83.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 83.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 207.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 102.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 145.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 145.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 83.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 131.0 |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1068 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0375 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0120 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0294 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0037 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2088 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3542 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3962 | 0.193 | 4 |
PrTm3 (mp-975795) | 0.0001 | 0.036 | 2 |
Ag3Pd (mp-985296) | 0.0001 | 0.000 | 2 |
Re3Mo (mp-974420) | 0.0001 | 0.135 | 2 |
Hg3C (mp-973461) | 0.0000 | 1.510 | 2 |
Mg3Ti (mp-1094266) | 0.0018 | 0.239 | 2 |
As (mp-1096826) | 0.0104 | 0.558 | 1 |
Sc (mp-36) | 0.0103 | 0.049 | 1 |
Hg (mp-753304) | 0.0090 | 0.012 | 1 |
Th (mp-37) | 0.0097 | 0.000 | 1 |
Dy (mp-10750) | 0.0092 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv H |
Final Energy/Atom-5.2437 eV |
Corrected Energy-20.9749 eV
-20.9749 eV = -20.9749 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)