material

KZnF3

ID:

mp-5878

DOI:

10.17188/1277157


Tags: High pressure experimental phase Potassium zinc fluoride Potassium zinc trifluoride Potassium tecto-fluorozincate Potassium trifluorozincate Perovskite

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
NM
Formation Energy / Atom
-2.835 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
3.80 g/cm3

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

Decomposes To
Stable
Band Gap
3.786 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

Electronic Structure

Topological data for ICSD ID 15427 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 207.0
Si (mp-149) <1 1 1> <1 1 1> 0.000 207.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 217.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 153.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 136.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.001 217.3
C (mp-66) <1 1 1> <1 1 1> 0.001 88.7
C (mp-66) <1 1 0> <1 1 0> 0.001 72.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.003 88.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.005 88.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.006 217.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.006 153.6
Mg (mp-153) <1 1 1> <1 0 0> 0.008 273.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.009 217.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.009 153.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.009 217.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 153.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.009 307.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.012 265.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.015 153.6
C (mp-48) <0 0 1> <1 1 1> 0.015 207.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.017 217.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.018 153.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.018 72.4
C (mp-48) <1 1 1> <1 1 0> 0.024 169.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.027 207.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.028 153.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.032 217.3
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.032 217.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.032 153.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.033 221.9
BN (mp-984) <1 0 0> <1 0 0> 0.033 290.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.034 153.6
BN (mp-984) <1 0 1> <1 1 1> 0.038 325.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.038 85.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.040 136.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.041 289.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.042 217.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.042 96.6
AlN (mp-661) <1 1 0> <1 1 0> 0.048 217.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.050 217.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.055 136.6
GaN (mp-804) <1 1 1> <1 0 0> 0.057 273.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.061 265.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.062 153.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.062 153.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.064 169.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.065 307.3
BN (mp-984) <0 0 1> <1 1 1> 0.067 88.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.069 324.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 44 44 0 0 0
44 118 44 0 0 0
44 44 118 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.9 -2.9 0 0 0
-2.9 10.7 -2.9 0 0 0
-2.9 -2.9 10.7 0 0 0
0 0 0 31.3 0 0
0 0 0 0 31.3 0
0 0 0 0 0 31.3
Shear Modulus GV
34 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.35 0.00 0.00
0.00 2.35 0.00
0.00 0.00 2.35
Dielectric Tensor εij (total)
10.04 0.00 0.00
0.00 10.04 0.00
0.00 0.00 10.04
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.35
Polycrystalline dielectric constant εpoly
(total)
10.04
Refractive Index n
1.53
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiCdO3 (mp-22345) 0.0000 2.065 3
CsHgBr3 (mp-27718) 0.0000 0.042 3
Ba3BiSb (mp-1013719) 0.0000 0.472 3
Sr3AsN (mp-1013537) 0.0000 1.163 3
EuTiO3 (mp-22246) 0.0000 0.009 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.381 2
Ni4N (mp-20839) 0.0000 2.021 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.145 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Zn F
Final Energy/Atom
-4.1617 eV
Corrected Energy
-22.1945 eV
Uncorrected energy = -20.8085 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -22.1945 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 186222
  • 186223
  • 15427
  • 56097
  • 44787
  • 63157
  • 73527
  • 23151
  • 181798
Submitted by
User remarks:
  • Potassium zinc 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)