Final Magnetic Moment1.000 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-2.966 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VF6 + VO2 |
Band Gap2.152 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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) | <0 0 1> | <0 1 0> | 227.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 246.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 80.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 344.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 227.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 227.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 300.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 225.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 278.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 297.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 280.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 297.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 260.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 178.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 111.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 238.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 278.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 278.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 278.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 300.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 280.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 203.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 344.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 284.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 278.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 225.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 148.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 240.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 225.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 225.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 139.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 297.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 320.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 148.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 344.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 111.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 160.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 284.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 164.6 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn5OF11 (mp-767187) | 0.5801 | 0.074 | 3 |
V3O5F3 (mp-765623) | 0.5462 | 0.159 | 3 |
VTeO4 (mp-32482) | 0.4526 | 0.091 | 3 |
Sn(WO4)2 (mvc-660) | 0.5774 | 0.097 | 3 |
Co(WO4)2 (mvc-632) | 0.5609 | 0.251 | 3 |
YCu3(WO4)6 (mvc-13588) | 0.6620 | 0.156 | 4 |
GaTeO3F (mp-558984) | 0.5100 | 0.000 | 4 |
LiV(IO4)2 (mp-566833) | 0.6203 | 0.001 | 4 |
FeTeO3F (mp-566335) | 0.5407 | 0.299 | 4 |
InTeO3F (mp-510727) | 0.6416 | 0.000 | 4 |
SbO2 (mvc-5746) | 0.6115 | 0.146 | 2 |
Mn7F18 (mp-765911) | 0.7183 | 0.041 | 2 |
W3O8 (mvc-788) | 0.6225 | 0.137 | 2 |
Sb2O5 (mvc-8472) | 0.7089 | 0.037 | 2 |
SbO2 (mvc-14580) | 0.5884 | 0.161 | 2 |
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-5.9358 eV |
Corrected Energy-157.5506 eV
Uncorrected energy = -142.4586 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -157.5506 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)