Final Magnetic Moment0.010 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 / Atom0.621 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.915 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. |
Density1.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVS2 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 92.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 92.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 119.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 130.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 92.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 267.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 223.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 114.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 136.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 98.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 70.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 92.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 125.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 87.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 201.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 210.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 234.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 185.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 119.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 169.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 223.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 114.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 163.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 114.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 103.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 190.8 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv S |
Final Energy/Atom-4.7219 eV |
Corrected Energy-15.4927 eV
-15.4927 eV = -14.1658 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)