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 / Atom0.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.381 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. |
Density8.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfSb2 + Sb |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 310.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 71.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 310.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 256.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 62.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 215.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 310.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 310.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 323.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 153.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 179.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 256.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 323.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 329.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 102.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 310.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 329.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 107.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 179.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 256.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 182.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 109.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 35.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 62.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 143.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 35.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 179.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 143.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 179.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 205.0 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4832 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3946 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4349 | 0.193 | 4 |
Na3Rh (mp-982981) | 0.1329 | 0.358 | 2 |
Pa3Re (mp-973911) | 0.1264 | 0.182 | 2 |
PaSe3 (mp-862867) | 0.1196 | 0.000 | 2 |
PaS3 (mp-862857) | 0.1166 | 0.000 | 2 |
PaTe3 (mp-862866) | 0.1095 | 0.000 | 2 |
Hg (mp-975272) | 0.3663 | 0.001 | 1 |
Tl (mp-972351) | 0.2974 | 0.000 | 1 |
Hg (mp-569360) | 0.3523 | 0.001 | 1 |
Ce (mp-20736) | 0.3870 | 0.097 | 1 |
Pr (mp-1009594) | 0.3835 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Sb |
Final Energy/Atom-5.5071 eV |
Corrected Energy-44.0572 eV
-44.0572 eV = -44.0572 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)