material

LiVF4

ID:

mp-780539

DOI:

10.17188/1307089


Material Details

Final Magnetic Moment
4.000 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
-3.225 eV

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

Energy Above Hull / Atom
0.005 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
3.19 g/cm3

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

Decomposes To
LiVF4
Band Gap
2.435 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
P21/c [14]
Hall
-P 2ybc
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 ↑ ↓

  • 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]
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.000 53.5
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.004 205.2
MgO (mp-1265) <1 0 0> <1 0 1> 0.004 90.3
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.009 88.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.011 160.5
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.014 79.4
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.014 317.4
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.014 205.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.016 225.7
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.016 294.2
MgO (mp-1265) <1 1 0> <0 1 0> 0.016 205.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 1> 0.017 225.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.020 175.9
Cu (mp-30) <1 0 0> <1 1 -1> 0.020 207.6
SiC (mp-11714) <1 0 0> <1 1 -1> 0.022 124.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.023 225.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.025 321.0
PbS (mp-21276) <1 1 0> <0 1 0> 0.029 205.2
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.029 166.1
C (mp-48) <1 0 1> <1 0 0> 0.029 298.4
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.030 322.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.033 187.2
C (mp-48) <1 1 0> <1 0 -1> 0.033 235.4
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.034 158.7
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.036 277.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.037 133.7
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.038 198.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.040 160.5
TeO2 (mp-2125) <1 1 0> <1 0 -1> 0.041 294.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.044 80.2
TeO2 (mp-2125) <0 1 0> <1 1 -1> 0.045 207.6
LaF3 (mp-905) <1 0 0> <0 1 0> 0.045 322.4
SiC (mp-8062) <1 1 1> <0 1 1> 0.046 198.4
CdS (mp-672) <1 0 1> <0 1 0> 0.046 263.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.046 158.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.048 160.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.051 347.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.052 321.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.054 321.0
GaSe (mp-1943) <1 0 1> <1 1 -1> 0.059 207.6
C (mp-48) <0 0 1> <0 1 1> 0.062 198.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.062 26.7
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.063 147.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 1> 0.063 225.7
InSb (mp-20012) <1 1 0> <1 0 1> 0.064 315.9
TiO2 (mp-390) <1 1 1> <0 1 0> 0.065 322.4
GaN (mp-804) <1 0 0> <0 1 0> 0.070 117.2
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.071 119.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.072 53.5
AlN (mp-661) <1 0 0> <1 1 -1> 0.072 124.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 58 37 0 5 0
58 94 39 0 13 0
37 39 81 0 -7 0
0 0 0 38 0 15
5 13 -7 0 34 0
0 0 0 15 0 58
Compliance Tensor Sij (10-12Pa-1)
12.6 -6.8 -2.6 0 0.2 0
-6.8 18.5 -6.4 0 -7.5 0
-2.6 -6.4 17.1 0 6.3 0
0 0 0 28.8 0 -7.3
0.2 -7.5 6.3 0 33.6 0
0 0 0 -7.3 0 19.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv F
Final Energy/Atom
-5.7231 eV
Corrected Energy
-72.0408 eV
-72.0408 eV = -68.6768 eV (uncorrected energy) - 3.3640 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)