material

K2HfF6

ID:

mp-8414

DOI:

10.17188/1308089


Tags: Dipotassium hexafluorohafnate - HT High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-3.718 eV

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

Energy Above Hull / Atom
0.036 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
3.66 g/cm3

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

Decomposes To
K2HfF6
Band Gap
6.898 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 ↑ ↓

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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 132.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 108.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 76.7
C (mp-66) <1 1 0> <1 1 0> 0.000 108.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 132.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 132.9
Ni (mp-23) <1 0 0> <1 0 0> 0.001 306.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 108.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 76.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 306.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 108.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 76.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.002 306.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.003 108.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.004 76.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.004 306.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 108.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 76.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 153.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.010 153.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.011 108.5
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.011 265.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 76.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.013 230.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.015 153.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.019 217.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.020 306.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.021 230.2
Ag (mp-124) <1 1 0> <1 1 0> 0.022 217.0
Ag (mp-124) <1 0 0> <1 0 0> 0.022 153.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.032 153.5
Au (mp-81) <1 1 0> <1 1 0> 0.039 217.0
Au (mp-81) <1 0 0> <1 0 0> 0.040 153.5
C (mp-48) <0 0 1> <1 1 0> 0.050 217.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.057 217.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.062 230.2
Si (mp-149) <1 0 0> <1 0 0> 0.064 153.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.065 132.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.066 153.5
Ge (mp-32) <1 0 0> <1 0 0> 0.067 306.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.076 153.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.079 108.5
Cu (mp-30) <1 1 1> <1 0 0> 0.080 230.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.081 76.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.090 108.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.090 306.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.096 306.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.105 230.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.107 306.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.126 306.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 10 10 0 0 -0
10 24 10 -0 0 0
10 10 24 0 -0 0
0 -0 0 5 0 0
0 0 -0 0 5 0
-0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
56.6 -16.7 -16.7 0 0 0
-16.7 56.6 -16.7 0 0 0
-16.7 -16.7 56.6 0 0 0
0 0 0 210.5 0 0
0 0 0 0 210.5 0
0 0 0 0 0 210.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.7201 0.000 4
Cs2PtBr6 (mp-30062) 0.0436 0.000 3
Cs2TaCl6 (mp-569885) 0.0680 0.000 3
Cs2WBr6 (mp-541753) 0.0389 0.000 3
Cs2SeCl6 (mp-27830) 0.0123 0.000 3
Na2H6Ir (mp-1022729) 0.0104 0.157 3
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: F K_sv Hf_pv
Final Energy/Atom
-6.0168 eV
Corrected Energy
-54.1514 eV
-54.1514 eV = -54.1514 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 47244
Submitted by
User remarks:
  • Dipotassium hexafluorohafnate - HT
  • 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)