material

Li3VF7

ID:

mp-759421


Material Details

Final Magnetic Moment
1.000 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
-3.101 eV

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

Energy Above Hull / Atom
0.053 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
2.27 g/cm3

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

Decomposes To
Li2VF6 + LiF
Band Gap
1.925 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 228.1
AlN (mp-661) <0 0 1> <0 0 1> 0.002 228.1
Cu (mp-30) <1 1 1> <0 0 1> 0.003 293.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.003 228.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.004 228.1
CdS (mp-672) <0 0 1> <0 0 1> 0.009 293.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.010 254.1
Ge (mp-32) <1 1 1> <0 0 1> 0.013 228.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.016 228.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 32.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 293.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.019 162.9
C (mp-48) <0 0 1> <0 0 1> 0.021 130.4
SiC (mp-7631) <1 1 0> <0 0 1> 0.025 162.9
Ni (mp-23) <1 1 0> <0 0 1> 0.027 260.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 293.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.030 293.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.030 293.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.036 293.3
Mg (mp-153) <1 0 0> <1 0 1> 0.036 181.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.038 358.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.038 254.1
GaN (mp-804) <1 1 0> <0 0 1> 0.040 293.3
GaSe (mp-1943) <1 0 0> <1 0 1> 0.040 272.2
BN (mp-984) <1 0 0> <1 0 1> 0.041 272.2
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.042 272.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.045 228.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.047 146.7
Ni (mp-23) <1 0 0> <1 1 0> 0.050 146.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.052 90.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.053 32.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.054 228.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.055 228.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.057 32.6
GaN (mp-804) <0 0 1> <0 0 1> 0.057 228.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.061 228.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.062 260.7
C (mp-66) <1 1 1> <0 0 1> 0.062 293.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.063 90.7
AlN (mp-661) <1 0 0> <0 0 1> 0.064 293.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.065 32.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.066 97.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.070 293.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.070 254.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.071 260.7
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.073 254.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.074 181.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.076 146.7
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.

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.17434 0.22984
0.22984 -0.22983 0.00000 0.17433 0.00000 0.00000
0.11119 0.11119 -0.20889 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.36884 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.04 -0.00 -0.00
-0.00 2.04 -0.00
-0.00 -0.00 2.06
Dielectric Tensor εij (total)
4.44 -0.00 0.00
-0.00 4.44 -0.00
0.00 -0.00 5.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.05
Polycrystalline dielectric constant εpoly
(total)
4.74
Refractive Index n
1.43
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeF4 (mp-775777) 0.6103 0.064 3
LiVF4 (mp-782719) 0.6050 0.059 3
Li2Ge7O15 (mp-5832) 0.4988 0.000 3
CrAsO4 (mp-19077) 0.5850 0.015 3
Li3MnF7 (mp-765198) 0.1652 0.055 3
ZnNiAsO5 (mvc-5827) 0.6263 0.080 4
VZnAsO5 (mvc-5769) 0.5350 0.041 4
ZnCrAsO5 (mvc-5726) 0.6301 0.061 4
TiZnAsO5 (mvc-5500) 0.6275 0.244 4
MgVAsO5 (mvc-5670) 0.6413 0.084 4
FeO2 (mvc-11999) 0.6176 0.374 2
CrO2 (mvc-11581) 0.6690 0.166 2
NiO2 (mvc-6939) 0.5986 0.460 2
CoO2 (mvc-6933) 0.6269 0.254 2
VO2 (mvc-6918) 0.6869 0.094 2
Li6MnV3(PO4)6 (mp-764655) 0.7188 0.137 5
Li3MnV(PO4)3 (mp-779802) 0.7165 0.075 5
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
-5.2154 eV
Corrected Energy
-62.3030 eV
Uncorrected energy = -57.3690 eV Composition-based energy adjustment (-0.462 eV/atom x 7.0 atoms) = -3.2340 eV Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV Corrected energy = -62.3030 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)