material

LiVF4

ID:

mp-776513

DOI:

10.17188/1304300


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
-3.220 eV

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

Energy Above Hull / Atom
0.009 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
3.21 g/cm3

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

Decomposes To
LiVF4
Band Gap
2.056 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
Ni (mp-23) <1 0 0> <0 1 1> 0.003 147.3
BN (mp-984) <0 0 1> <0 0 1> 0.006 81.8
InP (mp-20351) <1 0 0> <0 1 1> 0.006 176.7
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.010 117.8
AlN (mp-661) <0 0 1> <0 0 1> 0.010 102.2
Cu (mp-30) <1 1 0> <1 1 0> 0.011 147.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.013 265.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.014 306.6
C (mp-48) <0 0 1> <1 0 1> 0.017 194.8
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.019 294.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 306.6
Si (mp-149) <1 1 0> <0 1 1> 0.021 294.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.022 309.4
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.023 194.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.028 265.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.032 194.8
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.033 194.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.038 97.4
PbSe (mp-2201) <1 0 0> <0 1 1> 0.044 117.8
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.047 206.2
Al (mp-134) <1 1 1> <1 0 1> 0.054 194.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.058 265.2
Mg (mp-153) <1 1 1> <1 1 0> 0.058 245.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.059 196.1
CdS (mp-672) <1 1 0> <1 1 0> 0.059 49.0
TiO2 (mp-390) <1 1 0> <1 0 0> 0.059 265.2
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.062 122.6
GaSb (mp-1156) <1 0 0> <0 1 1> 0.063 117.8
BN (mp-984) <1 1 1> <0 1 0> 0.064 275.7
Au (mp-81) <1 0 0> <0 1 1> 0.066 88.4
Te2W (mp-22693) <1 1 0> <0 0 1> 0.066 224.8
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.068 48.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.070 163.5
C (mp-48) <1 0 1> <1 0 1> 0.071 243.5
SiC (mp-7631) <1 0 1> <0 1 0> 0.072 190.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.073 176.7
CdSe (mp-2691) <1 1 0> <0 0 1> 0.078 163.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.079 143.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.079 286.1
SiC (mp-11714) <1 0 1> <1 1 1> 0.080 159.4
BN (mp-984) <1 0 0> <0 1 0> 0.081 233.2
CdSe (mp-2691) <1 0 0> <0 1 1> 0.081 117.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.082 163.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.083 81.8
InAs (mp-20305) <1 1 1> <1 0 1> 0.083 194.8
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.085 340.9
TiO2 (mp-390) <1 0 1> <1 1 1> 0.086 159.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.086 61.3
CdS (mp-672) <1 0 0> <0 1 0> 0.086 84.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.087 275.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 20 28 0 0 0
20 65 43 0 0 0
28 43 169 0 0 0
0 0 0 26 0 0
0 0 0 0 33 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.4 -0.7 0 0 0
-1.4 18.7 -4.5 0 0 0
-0.7 -4.5 7.2 0 0 0
0 0 0 38.8 0 0
0 0 0 0 30.6 0
0 0 0 0 0 59.5
Shear Modulus GV
36 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
1.70
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CrNO5 (mp-849504) 0.2406 0.062 4
Ta2CrNO5 (mp-782717) 0.2602 0.065 4
LiCo3(OF3)2 (mp-850982) 0.2600 0.086 4
LiV3(OF3)2 (mp-868491) 0.2094 0.046 4
LiV2OF5 (mp-765780) 0.2609 0.031 4
VO2 (mp-714880) 0.1774 0.002 2
VO2 (mp-19094) 0.1655 0.000 2
MoO2 (mp-715550) 0.1882 0.013 2
MoO2 (mp-510536) 0.1663 0.000 2
WO2 (mp-19372) 0.1949 0.000 2
TaVO4 (mp-772246) 0.1790 0.000 3
LiAg2F6 (mp-753881) 0.1627 0.040 3
CrWO4 (mp-18785) 0.1731 0.000 3
LiVF4 (mp-766906) 0.1644 0.009 3
LiFeF4 (mp-776230) 0.1753 0.012 3
SrLaMnRuO6 (mp-39239) 0.6793 0.000 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
-5.7191 eV
Corrected Energy
-71.9938 eV
-71.9938 eV = -68.6298 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)