material

KF

ID:

mp-463

DOI:

10.17188/1208299


Tags: Potassium fluoride Carobbiite

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
Unknown
Formation Energy / Atom
-2.956 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
2.42 g/cm3

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

Decomposes To
Stable
Band Gap
5.996 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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
Cu (mp-30) <1 1 0> <1 1 0> 0.000 166.4
Cu (mp-30) <1 0 0> <1 0 0> 0.000 117.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 152.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 264.8
Al (mp-134) <1 0 0> <1 0 0> 0.001 147.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 124.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 152.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 152.9
Ge (mp-32) <1 0 0> <1 0 0> 0.003 264.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 264.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 124.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 147.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.009 203.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.009 166.4
Ni (mp-23) <1 1 0> <1 1 0> 0.009 332.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.010 124.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.014 203.8
C (mp-48) <0 0 1> <1 1 1> 0.016 203.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.017 264.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.018 51.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.018 203.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.018 51.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.022 83.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.022 291.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.022 147.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.022 124.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.026 147.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.028 203.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.028 166.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.031 235.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.031 152.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.033 249.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.034 176.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.034 124.8
C (mp-66) <1 1 1> <1 1 1> 0.037 152.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.040 323.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.040 264.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.041 203.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.042 166.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.044 235.4
AlN (mp-661) <0 0 1> <1 0 0> 0.047 205.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.048 147.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.050 323.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.050 294.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.051 147.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.052 29.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.053 166.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.053 203.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.054 51.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.054 166.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 14 14 0 0 0
14 58 14 0 0 0
14 14 58 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
19 -3.7 -3.7 0 0 0
-3.7 19 -3.7 0 0 0
-3.7 -3.7 19 0 0 0
0 0 0 73.4 0 0
0 0 0 0 73.4 0
0 0 0 0 0 73.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F K_sv
Final Energy/Atom
-4.2158 eV
Corrected Energy
-8.4316 eV
-8.4316 eV = -8.4316 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53824
  • 52241
  • 64686

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)