material

Li2VF6

ID:

mp-766862

DOI:

10.17188/1297153


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
-3.149 eV

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

Energy Above Hull / Atom
0.017 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
3.10 g/cm3

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

Decomposes To
Li2VF6
Band Gap
1.930 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Au (mp-81) <1 1 0> <0 0 1> -0.097 148.4
Ag (mp-124) <1 1 0> <0 0 1> -0.085 148.4
Te2W (mp-22693) <0 1 1> <1 1 1> -0.062 176.1
SrTiO3 (mp-4651) <1 0 0> <1 0 1> -0.056 307.5
InP (mp-20351) <1 0 0> <0 0 1> -0.054 106.0
LiAlO2 (mp-3427) <0 0 1> <1 1 1> -0.047 220.2
ZrO2 (mp-2858) <1 1 1> <1 0 1> -0.038 153.8
TiO2 (mp-390) <1 0 1> <0 0 1> -0.035 317.9
LiTaO3 (mp-3666) <1 0 1> <1 1 1> -0.031 308.2
MgO (mp-1265) <1 1 1> <1 1 1> -0.026 220.2
Au (mp-81) <1 0 0> <0 0 1> -0.023 106.0
ZrO2 (mp-2858) <0 0 1> <1 1 1> -0.023 220.2
LiAlO2 (mp-3427) <1 0 0> <1 1 1> -0.020 132.1
MgF2 (mp-1249) <1 0 1> <1 0 1> -0.019 184.5
GdScO3 (mp-5690) <0 1 0> <1 0 1> -0.017 307.5
TiO2 (mp-390) <1 1 1> <1 1 1> -0.014 220.2
Mg (mp-153) <1 1 1> <0 0 1> -0.001 211.9
Al (mp-134) <1 1 1> <0 0 1> 0.000 84.8
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.001 308.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 178.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.002 132.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.004 84.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 275.5
CdSe (mp-2691) <1 0 0> <1 0 1> 0.005 153.8
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.005 275.5
C (mp-48) <0 0 1> <0 0 1> 0.005 21.2
BN (mp-984) <0 0 1> <0 0 1> 0.006 148.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.006 245.1
CdS (mp-672) <1 0 1> <1 1 1> 0.007 132.1
Ni (mp-23) <1 1 1> <0 0 1> 0.007 21.2
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.008 153.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.009 312.0
GaSb (mp-1156) <1 0 0> <1 0 1> 0.010 153.8
InAs (mp-20305) <1 0 0> <1 0 1> 0.011 153.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 275.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.012 153.8
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.013 308.2
Ag (mp-124) <1 0 0> <0 0 1> 0.013 106.0
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.014 308.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.015 267.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.016 154.4
PbSe (mp-2201) <1 0 0> <1 0 1> 0.019 153.8
Cu (mp-30) <1 0 0> <0 0 1> 0.025 233.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.025 215.3
C (mp-48) <1 1 0> <1 1 1> 0.028 132.1
CdS (mp-672) <1 0 0> <1 1 0> 0.028 115.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.029 308.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.031 190.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.033 245.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.034 270.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 59 47 0 -21 0
59 75 47 0 21 0
47 47 85 -0 -0 0
0 0 -0 32 0 21
-21 21 -0 0 32 0
0 0 0 21 0 8
Compliance Tensor Sij (10-12Pa-1)
-34.1 46.4 -6.9 0 -53.4 0
46.4 -34.1 -6.9 0 53.4 0
-6.9 -6.9 19.5 0 0 0
0 0 0 -39.6 0 106.8
-53.4 53.4 0 0 -39.6 0
0 0 0 106.8 0 -161.1
Shear Modulus GV
20 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
-14 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
-11.88
Poisson's Ratio
0.48

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.57 -0.01 -0.01
-0.01 2.58 0.02
-0.01 0.02 2.65
Dielectric Tensor εij (total)
9.96 0.15 -0.88
0.15 9.80 1.52
-0.88 1.52 13.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.60
Polycrystalline dielectric constant εpoly
(total)
10.95
Refractive Index n
1.61
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
68
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv F
Final Energy/Atom
-5.3418 eV
Corrected Energy
-49.7586 eV
-49.7586 eV = -48.0766 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)