material

LiVF3

ID:

mp-752607


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
-3.035 eV

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

Energy Above Hull / Atom
0.045 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
3.23 g/cm3

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

Decomposes To
LiF + VF2
Band Gap
2.547 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

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

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 24.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.001 322.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 24.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 74.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 223.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 298.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 298.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 298.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 99.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.008 273.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.011 347.7
Ge (mp-32) <1 1 1> <0 0 1> 0.014 173.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 173.8
C (mp-48) <0 0 1> <0 0 1> 0.019 99.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.024 229.5
BN (mp-984) <1 0 1> <0 0 1> 0.027 223.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.030 198.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.036 173.8
Cu (mp-30) <1 1 1> <0 0 1> 0.037 298.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.037 273.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.038 229.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.040 372.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.041 322.8
SiC (mp-11714) <1 1 0> <1 0 1> 0.041 160.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.047 322.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 223.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.051 223.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.053 173.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.054 322.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.055 173.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.063 223.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.064 322.8
Al (mp-134) <1 1 0> <0 0 1> 0.066 372.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.070 132.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.074 124.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.077 74.5
SiC (mp-7631) <1 1 1> <1 0 1> 0.083 80.4
Mg (mp-153) <0 0 1> <0 0 1> 0.087 223.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.089 372.5
C (mp-48) <1 0 1> <0 0 1> 0.090 372.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.105 49.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.107 273.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.110 248.3
GaN (mp-804) <0 0 1> <0 0 1> 0.116 173.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.117 160.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.120 24.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.124 322.8
C (mp-48) <1 1 1> <1 0 1> 0.125 241.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.126 74.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.128 265.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSnO3 (mp-691106) 0.2318 0.022 3
LiCuF3 (mp-758052) 0.1803 0.011 3
ZnFeO3 (mp-769905) 0.2320 0.112 3
LiFeF3 (mp-776185) 0.2334 0.246 3
ZnSnO3 (mp-14628) 0.2206 0.055 3
Li3Fe(SbO3)4 (mp-772701) 0.2783 0.055 4
Li3Mn(SbO3)4 (mp-771739) 0.2715 0.064 4
Mg2TaWO6 (mvc-5863) 0.2345 0.100 4
Mg2MoWO6 (mvc-5910) 0.2503 0.033 4
Mg2CrWO6 (mvc-5960) 0.2343 0.672 4
Mn2O3 (mp-565203) 0.4276 0.000 2
Mn2O3 (mp-542877) 0.4039 0.007 2
V2C (mp-1094023) 0.3797 0.302 2
Mn2O3 (mp-562091) 0.4113 0.007 2
Cu2O3 (mp-771359) 0.3951 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.2879 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.3829 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.3428 0.058 5
Li4TiMn(WO6)2 (mp-770980) 0.5420 0.033 5
Li4V2CrTeO12 (mp-775632) 0.5353 0.104 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

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
-5.7495 eV
Corrected Energy
-60.8592 eV
-60.8592 eV = -57.4952 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)