material

LiVF6

ID:

mp-753571


Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.990 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
2.46 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.073 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 1 0> <1 1 0> 0.000 254.0
Si (mp-149) <1 1 0> <1 1 0> 0.000 84.7
Si (mp-149) <1 0 0> <1 0 0> 0.000 59.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 84.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 59.9
Ge (mp-32) <1 0 0> <1 0 0> 0.000 299.3
BN (mp-984) <0 0 1> <1 1 1> 0.000 103.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.001 179.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 299.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.004 239.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 254.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.006 299.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.013 254.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.013 299.3
BN (mp-984) <1 0 0> <1 1 0> 0.014 254.0
BN (mp-984) <1 1 0> <1 1 0> 0.016 169.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.017 254.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 84.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.021 169.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.023 254.0
Au (mp-81) <1 0 0> <1 0 0> 0.026 299.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.029 84.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.031 59.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.033 254.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.046 254.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.048 84.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.050 239.5
Cu (mp-30) <1 1 0> <1 1 0> 0.050 169.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.050 59.9
Ag (mp-124) <1 0 0> <1 0 0> 0.052 299.3
Cu (mp-30) <1 0 0> <1 0 0> 0.053 119.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.053 103.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.064 299.3
Al (mp-134) <1 0 0> <1 0 0> 0.067 299.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.067 299.3
BN (mp-984) <1 1 1> <1 0 0> 0.070 239.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.070 254.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.079 254.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.079 254.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.081 103.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.083 299.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.090 59.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.092 299.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.092 179.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.092 254.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.097 299.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.097 299.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.097 299.3
GaN (mp-804) <0 0 1> <1 0 0> 0.097 179.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.098 299.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.95 0.00 0.00
0.00 2.95 -0.00
0.00 -0.00 2.95
Dielectric Tensor εij (total)
1501.91 0.00 0.00
0.00 1501.91 -0.00
0.00 -0.00 1501.91
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.95
Polycrystalline dielectric constant εpoly
(total)
1501.91
Refractive Index n
1.72
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaTiF6 (mp-27315) 0.2109 0.000 3
CaSnF6 (mp-8224) 0.0135 0.000 3
CaZrF6 (mp-1025456) 0.0636 0.000 3
CaPbF6 (mp-20463) 0.1559 0.000 3
NaMoF6 (mp-600536) 0.2039 0.000 3
CoAg3(CN)6 (mp-6573) 0.6409 0.236 4
ErCo(CN)6 (mp-6185) 0.5885 0.034 4
CdPd(CN)6 (mp-606650) 0.5360 0.368 4
FeAg3(CN)6 (mp-568663) 0.6877 0.307 4
WO3 (mp-715923) 0.3165 0.002 2
TiF3 (mp-555601) 0.3296 0.000 2
CoF3 (mp-603815) 0.3204 0.005 2
SnF3 (mp-8289) 0.1589 0.000 2
ScF3 (mp-559092) 0.3302 0.002 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv F
Final Energy/Atom
-5.2192 eV
Corrected Energy
-46.2256 eV
Uncorrected energy = -41.7536 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV Corrected energy = -46.2256 eV

Detailed input parameters and outputs for all calculations


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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)