material

KAlF4

ID:

mp-5347

DOI:

10.17188/1263493


Tags: Potassium tetrafluoroaluminate

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
-3.656 eV

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

Energy Above Hull / Atom
0.018 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
2.78 g/cm3

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

Decomposes To
KAlF4
Band Gap
6.786 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 121.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 175.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.002 161.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.004 121.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.011 228.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.012 254.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.014 254.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.014 229.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.015 121.7
LaF3 (mp-905) <1 0 1> <1 1 1> 0.017 70.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.018 161.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.018 229.8
BN (mp-984) <1 1 0> <1 0 0> 0.020 300.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.020 346.5
LaF3 (mp-905) <1 0 0> <1 0 1> 0.021 53.5
Mg (mp-153) <1 1 1> <0 0 1> 0.021 121.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.021 326.7
CdS (mp-672) <1 0 0> <1 1 0> 0.022 228.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.024 326.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.025 326.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.027 161.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.028 228.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.029 196.0
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.030 133.8
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.030 240.9
Ge (mp-32) <1 1 0> <1 1 0> 0.032 326.7
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.033 107.1
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.033 141.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.036 231.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.040 133.8
Al (mp-134) <1 1 0> <1 1 0> 0.041 228.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.041 346.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.042 138.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.042 161.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.043 207.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.045 53.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.045 32.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.050 148.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.051 46.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.051 148.7
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.053 229.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.054 27.0
TiO2 (mp-390) <1 0 1> <1 1 0> 0.054 196.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.054 138.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.056 254.1
AlN (mp-661) <1 1 1> <1 1 1> 0.056 141.4
AlN (mp-661) <1 1 0> <1 0 0> 0.056 161.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.058 326.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.060 67.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 17 21 0 0 0
17 161 21 0 0 0
21 21 92 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
6.4 -0.5 -1.3 0 0 0
-0.5 6.4 -1.3 0 0 0
-1.3 -1.3 11.5 0 0 0
0 0 0 1431.3 0 0
0 0 0 0 1431.3 0
0 0 0 0 0 32.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
83.25
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.95 0.00 0.00
0.00 1.95 0.00
0.00 0.00 1.92
Dielectric Tensor εij (total)
11.31 0.00 0.00
0.00 11.31 0.00
0.00 0.00 9.28
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.94
Polycrystalline dielectric constant εpoly
(total)
10.63
Refractive Index n
1.39
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: F Al K_sv
Final Energy/Atom
-5.4110 eV
Corrected Energy
-32.4660 eV
-32.4660 eV = -32.4660 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77913
  • 285

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)