material

Li4VF7

ID:

mp-753113


Material Details

Final Magnetic Moment
1.999 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
-3.137 eV

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

Energy Above Hull / Atom
0.072 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
2.32 g/cm3

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

Decomposes To
LiVF4 + LiF
Band Gap
0.000 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.017 143.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.014 286.6
Ni (mp-23) <1 1 1> <1 0 0> 0.000 214.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 286.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.001 101.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.001 214.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.002 286.6
Cu (mp-30) <1 1 0> <1 1 0> 0.003 202.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 124.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.004 124.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.007 143.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 71.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.008 101.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.013 124.1
InP (mp-20351) <1 0 0> <1 0 0> 0.017 71.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.017 286.6
Mg (mp-153) <1 0 0> <1 0 0> 0.019 286.6
InP (mp-20351) <1 1 0> <1 1 0> 0.020 101.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.023 71.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.025 71.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.028 101.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.030 124.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.036 214.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.037 214.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.050 71.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.056 286.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.057 101.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.060 124.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.064 286.6
GaN (mp-804) <1 0 1> <1 0 0> 0.106 214.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.107 286.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.111 286.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.115 248.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.132 286.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.136 202.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.237 286.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.239 286.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.276 286.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.299 101.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.464 202.7
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
Cu12As4S13 (mp-504753) 0.6298 0.000 3
Be4TeO7 (mp-27608) 0.3552 0.000 3
Li4MnF7 (mp-763783) 0.0151 0.052 3
Li4CuF7 (mp-759877) 0.0520 0.040 3
LiFeF3 (mp-777393) 0.5995 0.389 3
LiFeOF2 (mp-850136) 0.7005 0.373 4
LiVCuO4 (mp-764692) 0.7230 0.084 4
LiMnOF2 (mp-777099) 0.6090 0.023 4
LiVOF2 (mp-765452) 0.6498 0.018 4
MgCr(GeO3)2 (mvc-8398) 0.7284 0.050 4
Fe5O8 (mp-543082) 0.6930 0.163 2
Al2O3 (mp-7048) 0.6204 0.009 2
Ga2O3 (mp-886) 0.6331 0.000 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
-5.2182 eV
Corrected Energy
-64.3009 eV
-64.3009 eV = -62.6189 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction)

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)