material

K2CoF4

ID:

mp-556447


Tags: Dipotassium cobalt fluoride

Material Details

Final Magnetic Moment
3.005 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
-2.682 eV

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

Energy Above Hull / Atom
0.054 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
3.15 g/cm3

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

Decomposes To
KF + CoF2
Band Gap
0.000 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
We have not yet calculated a detailed bandstructure for this material

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]
AlN (mp-661) <1 0 0> <0 0 1> -1.423 204.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> -1.283 357.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -1.211 17.0
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> -0.767 255.3
InP (mp-20351) <1 1 1> <0 0 1> -0.684 306.3
ZnSe (mp-1190) <1 1 1> <0 0 1> -0.676 170.2
GaAs (mp-2534) <1 1 1> <0 0 1> -0.666 170.2
Ge (mp-32) <1 1 1> <0 0 1> -0.640 170.2
NaCl (mp-22862) <1 1 1> <0 0 1> -0.639 170.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.638 323.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> -0.632 255.3
PbS (mp-21276) <1 1 1> <0 0 1> -0.598 306.3
MgO (mp-1265) <1 1 1> <0 0 1> -0.589 255.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> -0.558 255.3
SiC (mp-11714) <0 0 1> <0 0 1> -0.552 170.2
YVO4 (mp-19133) <1 1 0> <0 0 1> -0.549 255.3
SiC (mp-7631) <0 0 1> <0 0 1> -0.544 170.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> -0.538 102.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.462 238.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.405 323.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.342 221.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> -0.262 136.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.250 272.3
GaTe (mp-542812) <0 0 1> <0 0 1> -0.226 153.2
LiTaO3 (mp-3666) <1 1 1> <0 0 1> -0.210 255.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> -0.199 285.6
GaTe (mp-542812) <1 0 0> <0 0 1> -0.195 136.1
SiO2 (mp-6930) <1 0 1> <1 0 1> -0.180 285.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> -0.169 204.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> -0.166 228.5
Te2Mo (mp-602) <1 0 0> <0 0 1> -0.164 323.3
LiNbO3 (mp-3731) <1 1 0> <0 0 1> -0.158 255.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> -0.148 255.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> -0.127 285.6
GaTe (mp-542812) <1 0 -1> <0 0 1> -0.119 153.2
SiC (mp-11714) <1 1 1> <0 0 1> -0.108 323.3
TiO2 (mp-390) <1 0 0> <0 0 1> -0.107 255.3
CdS (mp-672) <1 0 0> <1 0 1> -0.103 57.1
GaN (mp-804) <1 1 1> <0 0 1> -0.098 272.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.097 340.3
BN (mp-984) <1 0 0> <0 0 1> -0.088 289.3
ZnO (mp-2133) <1 0 1> <1 0 0> -0.076 163.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.070 323.3
BN (mp-984) <1 0 1> <1 0 0> -0.060 218.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.056 218.1
SiC (mp-11714) <1 0 0> <0 0 1> -0.055 255.3
GaN (mp-804) <1 0 0> <1 0 0> -0.049 272.6
NaCl (mp-22862) <1 1 0> <1 0 1> -0.048 228.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> -0.040 153.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.032 218.1
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
K2ZnF4 (mp-9583) 0.0251 0.000 3
K4Br2O (mp-28627) 0.0229 0.000 3
Rb2MgCl4 (mp-1025227) 0.0425 0.000 3
K2NiF4 (mp-556546) 0.0313 0.029 3
Rb2MnCl4 (mp-656045) 0.0477 0.000 3
Pr2AlNO3 (mp-1025277) 0.5586 0.071 4
Ce2AlNO3 (mp-1025275) 0.4261 0.102 4
Eu2AlNO3 (mp-1025206) 0.3525 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2445 0.300 4
Nd2AlNO3 (mp-546679) 0.5855 0.077 4
SrLiLa3MnO8 (mp-767057) 0.6140 0.019 5
SrLiLa3MnO8 (mp-779988) 0.4849 0.025 5
SrLiLa3FeO8 (mp-767455) 0.7154 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.7155 0.019 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4187 0.044 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: K_sv Co F
Final Energy/Atom
-4.5587 eV
Corrected Energy
-33.7852 eV
-33.7852 eV = -31.9112 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33522
Submitted by
User remarks:
  • Dipotassium cobalt fluoride

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)