material

LiVF3

ID:

mp-764698

DOI:

10.17188/1295193


Material Details

Final Magnetic Moment
6.000 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
-3.054 eV

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

Energy Above Hull / Atom
0.019 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
3.26 g/cm3

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

Decomposes To
VF2 + LiF
Band Gap
2.569 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
R3c [161]
Hall
R 3 2"c
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 ↑ ↓

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 170.5
CdS (mp-672) <0 0 1> <0 0 1> 0.004 292.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 170.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 316.6
BN (mp-984) <0 0 1> <0 0 1> 0.010 170.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.011 292.3
Cu (mp-30) <1 1 1> <0 0 1> 0.016 292.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.017 170.5
BN (mp-984) <1 0 1> <0 0 1> 0.028 219.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.034 292.3
Mg (mp-153) <1 1 0> <0 0 1> 0.038 146.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.042 243.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.042 152.8
Ge (mp-32) <1 1 1> <0 0 1> 0.042 170.5
GaN (mp-804) <1 0 0> <1 0 0> 0.044 152.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.045 170.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.048 341.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.050 97.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.050 292.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.054 219.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.055 194.8
GaN (mp-804) <1 1 0> <0 0 1> 0.057 146.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.058 229.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.058 365.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.059 305.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.067 160.4
C (mp-66) <1 1 1> <0 0 1> 0.068 292.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.069 341.0
Mg (mp-153) <1 0 0> <1 0 0> 0.070 152.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.074 292.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.075 48.7
Al (mp-134) <1 1 0> <0 0 1> 0.078 365.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 292.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.079 292.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.079 292.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.080 170.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.080 292.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.080 219.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.082 48.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.083 267.9
C (mp-48) <1 1 1> <1 0 1> 0.084 240.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.085 170.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.086 170.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.086 194.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.090 305.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.091 194.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.093 267.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.095 194.8
BN (mp-984) <1 1 1> <1 0 1> 0.104 240.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.106 316.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 47 46 -2 0 -0
47 107 46 2 -0 -0
46 46 92 -0 0 -0
-2 2 -0 30 -0 -0
0 -0 0 -0 30 -2
-0 -0 -0 -0 -2 30
Compliance Tensor Sij (10-12Pa-1)
13 -3.7 -4.7 1 0 0
-3.7 13 -4.7 -1 0 0
-4.7 -4.7 15.5 0 0 0
1 -1 0 33.7 0 0
0 0 0 0 33.7 2
0 0 0 0 2 33.4
Shear Modulus GV
29 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00007 -0.00009 -0.00015 -0.00003 -0.29351 0.26363
0.26363 -0.26366 -0.00003 -0.29357 -0.00003 -0.00009
-0.29351 -0.29357 -0.75314 -0.00003 -0.00015 -0.00003
Piezoelectric Modulus ‖eijmax
0.85997 C/m2
Crystallographic Direction vmax
0.00027
0.00052
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.31 0.00 0.00
0.00 2.31 0.00
0.00 0.00 2.34
Dielectric Tensor εij (total)
5.56 0.00 0.00
0.00 5.56 0.00
0.00 0.00 9.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.77
Polycrystalline dielectric constant εpoly
(total)
0.77
Refractive Index n
0.88
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2VWO6 (mvc-5881) 0.3296 0.031 4
Mg2TaWO6 (mvc-5863) 0.3373 0.100 4
Li2ZrTeO6 (mp-6782) 0.2302 0.012 4
Li3Mn(SbO3)4 (mp-771739) 0.3016 0.064 4
Li3Fe(SbO3)4 (mp-772701) 0.3376 0.066 4
Sc2O3 (mp-754455) 0.5450 0.087 2
CrTe3 (mp-540922) 0.5869 0.014 2
Pb2O3 (mp-20078) 0.5651 0.010 2
Al2O3 (mp-755175) 0.6474 0.072 2
Al2O3 (mp-754624) 0.6335 0.066 2
LiAgF3 (mp-759066) 0.1422 0.059 3
ZnSiO3 (mp-1020623) 0.2300 0.148 3
LiAsO3 (mp-9657) 0.2397 0.000 3
LiVF3 (mp-765545) 0.2691 0.045 3
MnZnO3 (mp-770583) 0.2520 0.005 3
Li4MnSn(WO6)2 (mp-775961) 0.5425 0.055 5
Li4Mn2TeWO12 (mp-768044) 0.3103 0.059 5
Li4Fe2TeWO12 (mp-768021) 0.3156 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.3541 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.3963 0.058 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

Elasticity

Methodology

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
-5.7690 eV
Corrected Energy
-61.0541 eV
-61.0541 eV = -57.6901 eV (uncorrected energy) - 3.3640 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)