Final Magnetic Moment3.998 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-3.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + LiV3(OF3)2 |
Band Gap1.835 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 MauguinP32 [145] |
HallP 32 |
Point Group3 |
Crystal Systemtrigonal |
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 0 1> | 310.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 145.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 357.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 357.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 153.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 310.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 230.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 214.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 252.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.6 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 128.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 218.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 256.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 72.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 76.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 126.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 128.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 357.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 218.6 |
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 |
---|---|---|---|
Li7Nb8O24 (mp-686097) | 0.5446 | 0.051 | 3 |
Cu(TeO3)4 (mp-756573) | 0.4958 | 0.089 | 3 |
Ta2CuO6 (mp-754223) | 0.2912 | 0.107 | 3 |
Zn(WO3)2 (mvc-2142) | 0.2674 | 0.082 | 3 |
Zn(MoO3)2 (mvc-2162) | 0.3029 | 0.199 | 3 |
LiV4OF11 (mp-779379) | 0.4784 | 0.038 | 4 |
LiV4O5F7 (mp-779059) | 0.4898 | 0.041 | 4 |
LiV4OF11 (mp-777196) | 0.4364 | 0.341 | 4 |
LiNb(TeO4)3 (mp-754519) | 0.4993 | 0.020 | 4 |
LiV2OF5 (mp-776705) | 0.1929 | 0.076 | 4 |
Bi3O7 (mvc-9064) | 0.7223 | 0.141 | 2 |
Ta2O5 (mp-10390) | 0.7133 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.7164 | 0.112 | 2 |
LiNbTe2WO12 (mp-764339) | 0.5389 | 0.022 | 5 |
LiNbTe2WO12 (mp-770746) | 0.4830 | 0.025 | 5 |
LiSbTe2WO12 (mp-769943) | 0.4904 | 0.039 | 5 |
LiVTe2WO12 (mp-770705) | 0.4968 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.5685 | 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-6.1761 eV |
Corrected Energy-185.9450 eV
Uncorrected energy = -166.7540 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 15.0 atoms) = -6.9300 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -185.9450 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)