material

LiVF4

ID:

mp-849971

DOI:

10.17188/1308435


Material Details

Final Magnetic Moment
2.000 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
-3.156 eV

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

Energy Above Hull / Atom
0.073 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
2.82 g/cm3

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

Decomposes To
LiVF4
Band Gap
2.221 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
MgO (mp-1265) <1 1 1> <1 0 -1> -0.065 344.9
WS2 (mp-224) <1 0 1> <1 1 -1> 0.004 232.5
AlN (mp-661) <1 0 1> <1 0 -1> 0.005 143.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.006 85.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.007 85.9
WSe2 (mp-1821) <1 1 0> <1 1 -1> 0.008 174.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.008 151.6
Ni (mp-23) <1 0 0> <1 1 1> 0.009 133.8
GaTe (mp-542812) <1 0 -1> <1 0 -1> 0.010 229.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.012 164.3
Mg (mp-153) <1 1 1> <1 0 0> 0.012 120.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.012 252.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.012 137.5
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.012 219.3
GaTe (mp-542812) <0 0 1> <1 0 -1> 0.015 229.9
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.016 180.8
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.017 219.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.019 85.9
Si (mp-149) <1 0 0> <1 0 0> 0.019 120.3
CdS (mp-672) <1 0 0> <0 1 0> 0.020 202.1
GaTe (mp-542812) <1 1 0> <0 0 1> 0.020 197.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.021 120.3
KCl (mp-23193) <1 1 1> <1 0 -1> 0.021 143.7
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.022 143.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.023 223.4
LiTaO3 (mp-3666) <0 0 1> <1 0 -1> 0.024 143.7
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.025 115.0
CdTe (mp-406) <1 0 0> <1 0 -1> 0.026 86.2
InSb (mp-20012) <1 0 0> <1 0 -1> 0.028 86.2
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.029 301.3
C (mp-48) <1 0 1> <0 0 1> 0.029 361.5
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.029 115.0
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.029 180.8
Au (mp-81) <1 0 0> <1 0 -1> 0.030 86.2
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.030 151.6
LiNbO3 (mp-3731) <1 1 0> <1 0 -1> 0.030 258.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.030 120.3
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.031 86.2
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.032 180.8
GaTe (mp-542812) <1 0 1> <0 1 1> 0.034 301.3
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.034 115.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.038 51.6
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.038 151.6
C (mp-48) <1 1 0> <0 1 1> 0.041 301.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.043 160.1
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.044 86.2
Ag (mp-124) <1 0 0> <1 0 -1> 0.045 86.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.045 137.5
Mg (mp-153) <1 1 0> <1 0 0> 0.045 85.9
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.047 301.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 -0 10 0 -1 0
-0 144 24 0 0 0
10 24 151 0 5 0
0 0 0 28 0 -0
-1 0 5 0 4 0
0 0 0 -0 0 -6
Compliance Tensor Sij (10-12Pa-1)
65.6 0.9 -5.3 0 20.4 0
0.9 7.1 -1.2 0 1.2 0
-5.3 -1.2 7.5 0 -11.1 0
0 0 0 35.2 0 -1.5
20.4 1.2 -11.1 0 300.6 0
0 0 0 -1.5 0 -165.1
Shear Modulus GV
24 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
3.67
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3Fe3(TeO8)2 (mp-775968) 0.4536 0.066 4
V3Cr3(WO8)2 (mp-775969) 0.4512 0.096 4
Mn3Cr3(WO8)2 (mp-778921) 0.4633 0.084 4
Ti3Mn3(SbO8)2 (mp-763292) 0.4499 0.084 4
Cr3Fe3(TeO8)2 (mp-763448) 0.4684 0.098 4
SbO2 (mvc-2949) 0.5161 0.273 2
BiO2 (mvc-4364) 0.5131 0.187 2
CrTe3 (mp-540922) 0.5007 0.014 2
MoO2 (mp-635966) 0.4833 0.253 2
MoO2 (mp-715482) 0.4326 0.267 2
Mn5O9F (mp-766870) 0.3566 0.068 3
LiVF4 (mp-766952) 0.3069 0.070 3
CoTeO4 (mp-771247) 0.2522 0.020 3
NiTeO4 (mp-774160) 0.3666 0.043 3
Mn3SbO8 (mp-774390) 0.4442 0.096 3
LaZnCrWO6 (mvc-9890) 0.7404 0.166 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
-5.6550 eV
Corrected Energy
-35.6118 eV
-35.6118 eV = -33.9298 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)