material

K2ZnF4
ID:

mp-9583
DOI:

10.17188/1313354

Tags: Potassium tetrafluorozincate

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
-2.882 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
3.21 g/cm3

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

Decomposes To
Stable
Band Gap
4.362 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

Electronic Structure

Topological data for ICSD ID 100298 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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 154.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 154.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 154.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 154.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.004 85.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.005 137.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.006 164.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.007 223.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.009 137.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.010 230.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.013 154.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.015 309.1
Ag (mp-124) <1 0 0> <0 0 1> 0.016 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 85.9
SiC (mp-7631) <1 0 1> <1 0 1> 0.017 287.6
Cu (mp-30) <1 1 1> <0 0 1> 0.018 360.7
Cu (mp-30) <1 1 0> <0 0 1> 0.021 257.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.024 154.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.025 287.6
Mg (mp-153) <1 1 1> <0 0 1> 0.025 274.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.025 232.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.026 154.6
GaSe (mp-1943) <1 1 0> <1 1 0> 0.029 232.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.031 154.6
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.032 109.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.033 109.8
BN (mp-984) <1 0 0> <0 0 1> 0.034 292.0
GaN (mp-804) <1 1 1> <0 0 1> 0.036 274.8
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.038 287.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.038 232.9
Mg (mp-153) <1 0 1> <0 0 1> 0.042 206.1
Au (mp-81) <1 0 0> <0 0 1> 0.043 17.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.044 287.6
C (mp-48) <0 0 1> <0 0 1> 0.046 292.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.049 326.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.054 120.2
BN (mp-984) <1 0 1> <1 0 0> 0.056 219.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.056 77.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.060 257.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.062 360.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.062 154.6
Au (mp-81) <1 1 1> <0 0 1> 0.065 326.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.071 171.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.072 85.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.075 206.1
C (mp-48) <1 0 1> <1 0 0> 0.077 219.6
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.081 154.6
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.083 159.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.084 326.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.086 137.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
77 22 30 0 0 0
22 77 30 0 0 0
30 30 79 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
15.8 -2.6 -5.1 0 0 0
-2.6 15.8 -5.1 0 0 0
-5.1 -5.1 16.7 0 0 0
0 0 0 57.4 0 0
0 0 0 0 57.4 0
0 0 0 0 0 47.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.16 0.00 -0.00
0.00 2.16 -0.00
-0.00 -0.00 2.13
Dielectric Tensor εij (total)
10.65 0.00 -0.00
0.00 10.65 -0.00
-0.00 -0.00 5.87
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.15
Polycrystalline dielectric constant εpoly
(total)
9.06
Refractive Index n
1.47
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2CaCl4 (mp-1025185) 0.0373 0.000 3
K4Br2O (mp-28627) 0.0113 0.000 3
K2CoF4 (mp-557427) 0.0251 0.054 3
Ba2SnO4 (mp-3359) 0.0295 0.000 3
Cs2YbCl4 (mp-1078265) 0.0372 0.000 3
Pr2AlNO3 (mp-1025277) 0.5577 0.071 4
Ce2AlNO3 (mp-1025275) 0.4255 0.102 4
Eu2AlNO3 (mp-1025206) 0.3493 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2651 0.006 4
Nd2AlNO3 (mp-546679) 0.5846 0.077 4
SrLiLa3MnO8 (mp-767057) 0.6151 0.019 5
SrLiLa3MnO8 (mp-779988) 0.4880 0.025 5
SrLiLa3FeO8 (mp-767455) 0.7171 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.7194 0.019 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4167 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

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
-4.1909 eV
Corrected Energy
-31.1841 eV
Uncorrected energy = -29.3361 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Corrected energy = -31.1841 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 100298
Submitted by
User remarks:
  • Potassium tetrafluorozincate

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)