material

KVF3

ID:

mp-557257

DOI:

10.17188/1269759


Tags: Potassium vanadium(II) fluoride High pressure experimental phase

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
-3.052 eV

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

Energy Above Hull / Atom
0.000 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
3.24 g/cm3

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

Decomposes To
Stable
Band Gap
2.074 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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> <1 0 0> 0.008 160.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.012 50.5
CdS (mp-672) <1 0 1> <1 0 0> 0.013 196.4
InP (mp-20351) <1 1 0> <1 1 0> 0.015 50.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.016 71.4
InP (mp-20351) <1 0 0> <1 0 0> 0.016 35.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.018 214.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.018 176.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.020 123.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.020 123.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.020 277.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.027 160.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.032 50.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.035 142.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.036 35.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.037 151.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.038 151.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.038 277.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.039 277.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.044 227.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.047 196.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.056 202.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.059 92.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.067 89.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.073 267.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.074 92.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.077 339.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.077 30.9
Ge (mp-32) <1 1 0> <1 1 0> 0.079 277.7
TiO2 (mp-390) <1 1 1> <1 1 1> 0.079 216.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.080 340.2
AlN (mp-661) <1 1 1> <1 1 0> 0.080 202.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.081 25.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.084 123.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.084 89.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.084 71.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.087 321.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.090 17.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.099 89.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.104 227.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.105 176.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.105 176.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.107 267.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.110 227.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.114 232.1
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.116 160.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.118 216.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.119 125.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.121 232.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.122 227.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 28 28 0 0 0
28 148 28 0 0 0
28 28 148 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.1 -1.1 0 0 0
-1.1 7.2 -1.1 0 0 0
-1.1 -1.1 7.2 0 0 0
0 0 0 44.7 0 0
0 0 0 0 44.7 0
0 0 0 0 0 44.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
1.28
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
TePdO3 (mp-979272) 0.0000 0.623 3
ScRu3C (mp-7130) 0.0000 0.000 3
MgNi3C (mp-10700) 0.0000 0.000 3
CdOsO3 (mp-1016882) 0.0000 0.359 3
CdGeO3 (mp-1016903) 0.0000 0.302 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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: K_sv V_pv F
Final Energy/Atom
-5.6064 eV
Corrected Energy
-29.7139 eV
-29.7139 eV = -28.0319 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28145
Submitted by
User remarks:
  • Potassium vanadium(II) fluoride
  • High pressure experimental phase

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)