Final Magnetic Moment6.000 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-3.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + Li3VF6 + LiV3(OF3)2 |
Band Gap2.141 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) | <1 1 1> | <0 1 0> | 250.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 168.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.7 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 190.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 171.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 343.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 250.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 322.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 250.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 0> | 238.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 179.0 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 142.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 308.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 132.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 308.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.2 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 281.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 238.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 137.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 168.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 137.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 250.6 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 190.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 337.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 294.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 274.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 250.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 285.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 240.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.2 |
InAs (mp-20305) | <1 1 1> | <1 -1 0> | 333.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 132.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 179.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 265.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 179.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 322.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 137.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 322.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 143.2 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 264.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 250.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 132.0 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 132.0 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 308.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 107.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 264.0 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 132.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 240.4 |
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 |
---|---|---|---|
In11(SbO8)3 (mp-674374) | 0.6159 | 0.015 | 3 |
Hf3Sc4O12 (mp-685490) | 0.6024 | 0.019 | 3 |
Sc4Ti3O12 (mp-675128) | 0.5984 | 0.037 | 3 |
Mg2Zr5O12 (mp-675716) | 0.6181 | 0.036 | 3 |
Sc11Nb3O24 (mp-530728) | 0.6067 | 0.018 | 3 |
Li4Mn3OF11 (mp-861557) | 0.5254 | 0.044 | 4 |
Li4Mn3(OF3)3 (mp-767111) | 0.5299 | 0.091 | 4 |
Li4V3OF11 (mp-765544) | 0.4337 | 0.046 | 4 |
Li4Co3OF11 (mp-849532) | 0.3366 | 0.050 | 4 |
Li4Fe3OF11 (mp-780836) | 0.4242 | 0.051 | 4 |
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-5.7580 eV |
Corrected Energy-115.1500 eV
-115.1500 eV = -109.4017 eV (uncorrected energy) - 5.0460 eV (MP Advanced Correction) - 0.7023 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)