material

LiVF4

ID:

mp-754337


Material Details

Final Magnetic Moment
2.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-3.215 eV

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

Energy Above Hull / Atom
0.013 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
3.21 g/cm3

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

Decomposes To
LiVF4
Band Gap
2.430 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

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]
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.001 147.4
GaN (mp-804) <1 0 0> <1 0 0> 0.007 117.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.010 196.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.011 133.1
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.013 115.4
CdS (mp-672) <1 0 0> <1 0 -1> 0.014 115.4
MgO (mp-1265) <1 1 1> <0 1 0> 0.015 221.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.016 122.8
CdS (mp-672) <0 0 1> <1 0 1> 0.018 122.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.018 26.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.020 88.4
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.021 230.8
InP (mp-20351) <1 0 0> <1 1 -1> 0.021 319.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.024 221.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.025 53.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.025 206.3
GaN (mp-804) <1 0 1> <1 1 -1> 0.031 228.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.033 117.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.035 122.8
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.041 319.4
Mg (mp-153) <1 0 1> <1 1 -1> 0.042 228.2
LaF3 (mp-905) <0 0 1> <0 1 0> 0.043 270.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.045 117.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.045 159.8
TeO2 (mp-2125) <0 1 1> <1 0 -1> 0.045 76.9
CdS (mp-672) <1 0 1> <1 0 -1> 0.046 230.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.046 117.9
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.048 319.4
CdS (mp-672) <1 1 0> <1 0 1> 0.049 245.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.050 319.5
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.051 294.8
WS2 (mp-224) <1 1 1> <0 1 0> 0.055 319.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.055 324.2
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.056 269.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.057 324.2
GaN (mp-804) <1 1 0> <1 0 0> 0.058 29.5
SiC (mp-8062) <1 1 0> <1 1 -1> 0.058 136.9
Al (mp-134) <1 1 0> <1 0 -1> 0.059 115.4
Mg (mp-153) <1 0 0> <1 0 0> 0.059 117.9
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.061 319.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.064 147.4
GaN (mp-804) <1 1 1> <1 0 1> 0.064 122.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.064 270.2
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.066 319.4
Cu (mp-30) <1 1 1> <1 0 1> 0.067 204.7
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.070 181.1
Al (mp-134) <1 0 0> <0 1 1> 0.072 181.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.075 115.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.077 204.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.080 88.4
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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeF4 (mp-776791) 0.1154 0.004 3
Fe3(OF2)2 (mp-780146) 0.1786 0.073 3
NaErCl4 (mp-29083) 0.1766 0.000 3
LiVF4 (mp-777566) 0.1662 0.014 3
CoMoO4 (mp-561638) 0.1834 0.004 3
AlCr(WO4)2 (mvc-684) 0.1792 0.047 4
AlV(WO4)2 (mvc-704) 0.1998 0.021 4
AlSn(WO4)2 (mvc-732) 0.1893 0.093 4
AlFe(WO4)2 (mvc-836) 0.1808 0.061 4
TiAl(WO4)2 (mvc-634) 0.1726 0.089 4
ZnF2 (mp-7709) 0.2370 0.006 2
SiO2 (mp-10948) 0.2024 0.254 2
SiO2 (mp-32667) 0.1946 0.244 2
GeO2 (mp-10913) 0.2560 0.041 2
CeSe2 (mp-1080302) 0.2862 0.153 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
-5.7124 eV
Corrected Energy
-71.9132 eV
-71.9132 eV = -68.5492 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)