material

Li2VF4

ID:

mp-765445

DOI:

10.17188/1296049


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
-3.042 eV

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

Energy Above Hull / Atom
0.062 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
2.98 g/cm3

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

Decomposes To
VF2 + LiF
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 17.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.002 187.8
BN (mp-984) <1 0 0> <1 1 0> 0.003 212.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.008 226.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.009 187.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.010 207.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.012 87.1
Ag (mp-124) <1 0 0> <0 0 1> 0.012 17.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.014 289.7
GaN (mp-804) <1 0 1> <0 0 1> 0.014 208.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.017 156.7
Al (mp-134) <1 1 0> <1 0 1> 0.018 207.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.018 87.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.020 121.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.022 156.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.026 331.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.028 139.3
Mg (mp-153) <1 1 1> <1 0 0> 0.030 150.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.031 156.7
CdS (mp-672) <0 0 1> <0 0 1> 0.033 121.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 87.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.034 87.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.035 112.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.039 156.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.040 75.1
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.041 165.6
Mg (mp-153) <1 0 1> <0 0 1> 0.042 208.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.044 156.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.044 87.1
Ni (mp-23) <1 1 0> <1 0 1> 0.044 207.0
Cu (mp-30) <1 1 0> <0 0 1> 0.045 261.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.045 139.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.047 313.4
InP (mp-20351) <1 1 0> <1 0 0> 0.049 150.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.049 338.0
BN (mp-984) <1 0 1> <1 1 1> 0.050 279.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.054 226.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.057 226.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.057 87.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.060 156.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.062 261.2
Au (mp-81) <1 1 0> <1 0 0> 0.063 75.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.064 262.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.069 55.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.080 156.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.084 313.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.088 261.2
ZnO (mp-2133) <1 1 0> <1 0 1> 0.089 331.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.091 262.9
AlN (mp-661) <1 0 0> <1 1 1> 0.092 111.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 55 26 0 0 0
55 158 26 0 0 0
26 26 64 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.2 -2.1 0 0 0
-2.2 7.5 -2.1 0 0 0
-2.1 -2.1 17.3 0 0 0
0 0 0 38.4 0 0
0 0 0 0 38.4 0
0 0 0 0 0 29.3
Shear Modulus GV
35 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2FeF4 (mp-782688) 0.1282 0.053 3
Li2CuF4 (mp-753123) 0.3194 0.021 3
Ho2CdS4 (mp-34735) 0.3341 0.130 3
Li2MnBr4 (mp-675475) 0.3120 0.053 3
In2HgTe4 (mp-37888) 0.2981 0.210 3
LiTiFeO4 (mp-762701) 0.5414 0.092 4
Li3Co2OF5 (mp-849429) 0.5052 0.096 4
LiTi4VO8 (mp-768022) 0.4944 0.107 4
Li3Ni2OF5 (mp-859785) 0.5004 0.127 4
Ti10O13 (mp-753593) 0.4010 0.036 2
Ti11O14 (mp-759754) 0.3681 0.046 2
Nb4N3 (mp-569167) 0.4513 0.069 2
Nb16N13 (mp-32913) 0.4496 0.103 2
Hf4N3 (mp-32994) 0.3473 0.042 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

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
-5.4563 eV
Corrected Energy
-39.8763 eV
-39.8763 eV = -38.1943 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)