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-0.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.186 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. |
Density15.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf + HfPt |
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> | <0 0 1> | 217.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 306.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 266.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 306.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 159.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 246.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 215.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 215.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 246.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 215.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 306.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 213.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 277.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 277.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 307.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 266.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 307.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 266.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 277.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 277.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 266.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 213.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 338.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 279.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 306.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 306.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 213.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 319.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 266.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 277.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 266.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 213.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 217.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 215.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 277.0 |
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) | 0.2935 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1869 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3227 | 0.193 | 4 |
PPb3 (mp-984100) | 0.0278 | 0.259 | 2 |
MnSn3 (mp-974906) | 0.0842 | 0.266 | 2 |
Ge3B (mp-976080) | 0.0413 | 0.982 | 2 |
Tl3Os (mp-1005760) | 0.0855 | 0.972 | 2 |
ThPt3 (mp-865400) | 0.0694 | 0.000 | 2 |
K (mp-972981) | 0.2122 | 0.008 | 1 |
Y (mp-1059189) | 0.1935 | 0.003 | 1 |
Er (mp-99) | 0.2154 | 0.010 | 1 |
Ho (mp-144) | 0.2155 | 0.014 | 1 |
Pr (mp-1009594) | 0.1947 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Pt |
Final Energy/Atom-9.3732 eV |
Corrected Energy-74.9853 eV
Uncorrected energy = -74.9853 eV
Corrected energy = -74.9853 eV
|
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)