Final Magnetic Moment0.003 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-1.529 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.271 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS |
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> | 181.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 149.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 163.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 162.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 303.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 256.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 228.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 152.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 149.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 256.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 181.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 106.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 191.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 331.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 210.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 256.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 280.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 110.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 256.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 210.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 228.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 181.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 210.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 256.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 210.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 114.3 |
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) | 0.1659 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3058 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.2753 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.2700 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.2436 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6200 | 1.300 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.6384 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6238 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6313 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6330 | 0.107 | 4 |
TmTe (mp-10656) | 0.0771 | 0.050 | 2 |
VN (mp-1017532) | 0.0059 | 0.108 | 2 |
VS (mp-554609) | 0.0226 | 0.079 | 2 |
BiPt (mp-22923) | 0.0808 | 0.244 | 2 |
CrH (mp-1067398) | 0.0661 | 0.366 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6685 | 0.139 | 5 |
Na (mp-999501) | 0.0969 | 0.114 | 1 |
Xe (mp-979286) | 0.5897 | 0.006 | 1 |
Sb (mp-632286) | 0.6991 | 0.059 | 1 |
N2 (mp-1061298) | 0.6325 | 0.000 | 1 |
Te (mp-570459) | 0.6637 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-7.2128 eV |
Corrected Energy-30.1781 eV
-30.1781 eV = -28.8512 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)