Final Magnetic Moment2.004 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-2.736 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VF6 + VO2 |
Band Gap0.951 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%)
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> | <1 0 0> | 272.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 221.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 73.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 49.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 169.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 169.6 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 138.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 115.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 120.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 226.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 192.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 180.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 193.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 49.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 139.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 115.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 237.2 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 123.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 192.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 222.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 169.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 266.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 266.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 115.5 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 172.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 346.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 277.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 222.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 180.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 264.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 136.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 192.5 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 165.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 172.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 222.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 176.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 220.5 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 152.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 136.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 220.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 245.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 136.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 154.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 266.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.9 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.07659 | 0.03455 | -0.62259 | -0.11733 | 0.48012 | 0.40626 |
0.01074 | -0.04103 | -0.02681 | 0.59033 | -0.24630 | -0.11679 |
0.44610 | 0.52555 | -0.02478 | 0.50350 | 0.38197 | 0.15329 |
Piezoelectric Modulus ‖eij‖max1.02143 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.16 | -1.50 | -1.10 |
-1.50 | 5.37 | 1.37 |
-1.10 | 1.37 | 6.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.09 | -8.70 | -3.72 |
-8.70 | 24.77 | 13.15 |
-3.72 | 13.15 | 38.67 |
Polycrystalline dielectric constant
εpoly∞
5.30
|
Polycrystalline dielectric constant
εpoly
26.84
|
Refractive Index n2.30 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2VF6 (mp-766910) | 0.4513 | 0.039 | 3 |
Li2VF6 (mp-763438) | 0.5161 | 0.011 | 3 |
LiFeF4 (mp-777252) | 0.4272 | 0.308 | 3 |
LiMnF4 (mp-763011) | 0.4922 | 0.142 | 3 |
Mg(MoO3)2 (mvc-2103) | 0.4857 | 0.187 | 3 |
LiV2(OF)3 (mp-782821) | 0.2896 | 0.257 | 4 |
LiV2OF5 (mp-764220) | 0.4128 | 0.062 | 4 |
LiV2(OF)3 (mp-779054) | 0.3929 | 0.085 | 4 |
LiV2(OF)3 (mp-777966) | 0.3771 | 0.193 | 4 |
AlAg(WO4)2 (mvc-641) | 0.4153 | 0.113 | 4 |
VO2 (mp-1094031) | 0.6341 | 0.018 | 2 |
VO2 (mp-849511) | 0.5364 | 0.052 | 2 |
ReN2 (mp-1019080) | 0.5020 | 0.067 | 2 |
WN2 (mp-776321) | 0.5617 | 0.143 | 2 |
TiO2 (mp-1840) | 0.6475 | 0.020 | 2 |
LiNbTe2WO12 (mp-764339) | 0.7150 | 0.022 | 5 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.7148 | 0.000 | 5 |
Ba3LiTi5Nb3O21 (mp-766208) | 0.7073 | 0.010 | 5 |
LiVTe2WO12 (mp-770705) | 0.6582 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.7178 | 0.048 | 5 |
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-6.4813 eV |
Corrected Energy-65.1787 eV
Uncorrected energy = -58.3317 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -65.1787 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)