material

LiVF4
ID:

mp-778044

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-3.091 eV

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

Energy Above Hull / Atom
0.146 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
3.33 g/cm3

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

Decomposes To
LiVF4
Band Gap
2.661 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.002 231.3
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.005 231.3
SiC (mp-8062) <1 0 0> <1 0 -1> 0.007 231.3
CaF2 (mp-2741) <1 1 1> <1 0 -1> 0.007 264.3
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.011 231.3
GaP (mp-2490) <1 1 1> <1 0 -1> 0.015 264.3
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.016 231.3
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.018 199.8
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.019 211.7
CdS (mp-672) <1 1 1> <1 1 -1> 0.021 207.6
InAs (mp-20305) <1 0 0> <1 0 -1> 0.021 231.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.022 132.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.023 132.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.026 105.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.028 151.0
Ge (mp-32) <1 0 0> <0 0 1> 0.032 132.3
TeO2 (mp-2125) <1 1 1> <1 0 1> 0.033 208.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.035 107.2
ZrO2 (mp-2858) <0 1 1> <1 0 -1> 0.036 198.3
MoSe2 (mp-1634) <1 0 1> <1 0 -1> 0.036 264.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.042 262.8
CdS (mp-672) <1 0 0> <1 1 1> 0.045 199.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.046 238.1
WS2 (mp-224) <1 0 0> <0 1 0> 0.046 180.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.048 262.8
Cu (mp-30) <1 0 0> <0 0 1> 0.048 26.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.051 241.3
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.055 165.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.055 52.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.058 132.3
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.060 262.8
Ge (mp-32) <1 1 0> <1 0 -1> 0.066 330.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.070 129.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.071 26.8
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.073 199.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.074 158.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.075 129.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.079 238.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.082 167.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.084 206.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.085 206.6
KCl (mp-23193) <1 0 0> <0 1 0> 0.085 206.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.085 134.1
SiC (mp-11714) <1 0 1> <0 1 0> 0.087 129.1
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.088 330.4
C (mp-48) <1 1 0> <0 1 1> 0.088 264.3
Ni (mp-23) <1 1 0> <1 1 -1> 0.090 207.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 -1> 0.090 207.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.090 188.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.091 160.9
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
LiFeF4 (mp-776803) 0.4257 0.068 3
CeZr11O24 (mp-752706) 0.5590 0.017 3
BaSr2I6 (mp-772862) 0.4634 0.030 3
NaGdCl4 (mp-28156) 0.4108 0.000 3
Ba2SrI6 (mp-772878) 0.5284 0.017 3
Li3NbOF6 (mp-769384) 0.7207 0.046 4
Rb2O (mp-776890) 0.6522 0.014 2
HfO2 (mp-352) 0.6477 0.000 2
MgH2 (mp-568441) 0.6527 0.043 2
SnO2 (mp-560417) 0.6566 0.134 2
CeSe2 (mp-1080301) 0.6349 0.047 2
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
-5.5892 eV
Corrected Energy
-74.1658 eV
Uncorrected energy = -67.0698 eV Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV Corrected energy = -74.1658 eV

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)