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 / Atom0.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.285 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2H + VH2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 45.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 116.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 134.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 175.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 200.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 46.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 163.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 229.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 194.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 200.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 67.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 210.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 317.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 200.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 175.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 194.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 210.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 229.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 134.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 202.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 58.3 |
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 |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2088 | 0.266 | 3 |
CdInS2 (mp-20519) | 0.1336 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1182 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.0508 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1647 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5280 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5537 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5515 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5363 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5465 | 0.107 | 4 |
TiH (mp-998969) | 0.0636 | 0.227 | 2 |
PdN (mp-999303) | 0.0102 | 0.881 | 2 |
TcB (mp-999118) | 0.0127 | 0.263 | 2 |
FeN (mp-12120) | 0.0589 | 0.350 | 2 |
PtN (mp-13173) | 0.0265 | 1.142 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5889 | 0.139 | 5 |
Na (mp-999501) | 0.1751 | 0.114 | 1 |
Xe (mp-979286) | 0.6117 | 0.006 | 1 |
Sb (mp-632286) | 0.6105 | 0.059 | 1 |
Bi (mp-567379) | 0.5872 | 0.059 | 1 |
Te (mp-570459) | 0.5730 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv H |
Final Energy/Atom-6.1242 eV |
Corrected Energy-24.4966 eV
-24.4966 eV = -24.4966 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)