Final Magnetic Moment2.021 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.948 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF5 + Li2VF6 + VOF3 + V4(OF3)3 |
Band Gap1.850 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 223.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 185.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 223.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 59.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 339.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 277.8 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 59.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 202.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 295.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 223.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 308.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 277.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 154.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 223.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 177.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 300.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 177.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 216.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 339.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 277.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 148.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 254.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 295.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 223.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 223.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 185.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 277.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 247.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 277.8 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 168.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 277.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 277.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-5.7573 eV |
Corrected Energy-141.3018 eV
Uncorrected energy = -126.6598 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -141.3018 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)