material

Li2VF4

ID:

mp-764226

DOI:

10.17188/1294622


Material Details

Final Magnetic Moment
3.000 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
-3.012 eV

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

Energy Above Hull / Atom
0.092 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
2.89 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
2.701 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.002 175.1
Au (mp-81) <1 1 1> <0 1 0> 0.003 241.1
Au (mp-81) <1 1 0> <0 1 0> 0.004 74.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.005 191.4
BN (mp-984) <1 0 1> <0 1 0> 0.005 241.1
C (mp-48) <1 0 1> <0 1 0> 0.006 259.6
Ag (mp-124) <1 1 1> <0 1 0> 0.006 241.1
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.008 315.2
BN (mp-984) <1 1 1> <1 0 0> 0.009 136.7
GaN (mp-804) <1 1 0> <0 1 0> 0.011 204.0
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.011 165.2
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.012 54.8
AlN (mp-661) <0 0 1> <1 0 0> 0.014 136.7
Mg (mp-153) <1 1 0> <0 1 0> 0.015 204.0
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.015 206.2
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.017 175.1
BN (mp-984) <0 0 1> <0 1 0> 0.017 92.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.017 333.8
GaP (mp-2490) <1 0 0> <0 1 0> 0.018 333.8
Ag (mp-124) <1 1 0> <0 1 0> 0.018 74.2
C (mp-66) <1 1 1> <1 0 1> 0.020 175.1
GaTe (mp-542812) <1 0 1> <0 1 0> 0.021 296.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.024 165.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.024 154.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.025 309.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.025 154.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.025 309.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.026 154.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.028 54.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.028 164.1
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.028 306.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.029 54.7
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.031 241.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.032 54.7
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.033 306.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.034 328.2
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.037 241.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.038 66.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.039 309.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.040 246.1
InP (mp-20351) <1 1 0> <0 1 0> 0.040 148.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.042 175.1
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.043 246.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.043 154.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.044 246.1
BN (mp-984) <1 0 0> <1 0 0> 0.044 136.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.045 175.1
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.047 306.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.047 154.7
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.049 175.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 22 13 0 0 0
22 68 32 0 0 0
13 32 106 0 0 0
0 0 0 28 0 0
0 0 0 0 10 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
15.7 -5 -0.4 0 0 0
-5 18.7 -5.1 0 0 0
-0.4 -5.1 11 0 0 0
0 0 0 35.7 0 0
0 0 0 0 96.6 0
0 0 0 0 0 57.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiTiFeO4 (mp-762701) 0.3371 0.092 4
LiFeNiO4 (mp-762795) 0.2962 0.101 4
LiTiVO4 (mp-763509) 0.3947 0.096 4
LiTi4VO8 (mp-768022) 0.3619 0.107 4
Li2TiV3O8 (mp-769560) 0.3940 0.080 4
Zr3S4 (mp-684749) 0.4682 0.000 2
Ti3O4 (mp-755875) 0.4199 0.055 2
Ni3O4 (mp-656887) 0.4087 0.000 2
Ni3O4 (mp-714961) 0.4227 0.000 2
Ni3O4 (mp-849536) 0.4913 0.048 2
Li2MnBr4 (mp-28250) 0.2439 0.014 3
Mn2SnS4 (mp-21139) 0.2386 0.092 3
Li2MgBr4 (mp-29009) 0.2453 0.015 3
Li5VF8 (mp-766963) 0.2244 0.055 3
Li2FeF4 (mp-777005) 0.2326 0.223 3
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
-5.4265 eV
Corrected Energy
-39.6677 eV
-39.6677 eV = -37.9857 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)