material

KAlF4

ID:

mp-2910

DOI:

10.17188/1203170


Tags: Potassium tetrafluoroaluminate - II Potassium tetrafluoroaluminate - I 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
-3.660 eV

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

Energy Above Hull / Atom
0.013 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
2.86 g/cm3

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

Decomposes To
KAlF4
Band Gap
6.938 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/mbm [127]
Hall
-P 4 2ab
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]
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.001 182.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.001 182.2
Te2W (mp-22693) <1 1 1> <1 1 0> 0.002 227.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.002 236.2
Cu (mp-30) <1 0 0> <0 0 1> 0.003 26.2
Ni (mp-23) <1 0 0> <0 0 1> 0.003 209.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.005 52.5
Al (mp-134) <1 0 0> <0 0 1> 0.008 131.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.008 131.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.009 322.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 131.2
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.011 83.1
Ag (mp-124) <1 1 1> <0 0 1> 0.013 209.9
AlN (mp-661) <0 0 1> <1 1 0> 0.016 136.7
Cu (mp-30) <1 1 0> <1 0 0> 0.017 128.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.017 332.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 131.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.018 183.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.020 318.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.020 318.9
Au (mp-81) <1 1 1> <0 0 1> 0.020 209.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.020 166.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.021 322.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 0> 0.021 182.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.022 193.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.023 322.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.023 131.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.024 157.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.025 157.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.029 105.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.032 225.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.032 83.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.032 318.9
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.033 318.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.035 225.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.039 96.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.039 128.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.041 131.2
LaF3 (mp-905) <0 0 1> <1 0 0> 0.042 322.1
Ge (mp-32) <1 0 0> <0 0 1> 0.042 131.2
Mg (mp-153) <0 0 1> <1 1 0> 0.042 182.2
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.042 182.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 236.2
InP (mp-20351) <1 1 1> <1 1 0> 0.043 182.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.044 225.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.044 322.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.046 332.4
Si (mp-149) <1 0 0> <0 0 1> 0.046 236.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.047 157.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.048 322.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 33 17 0 0 0
33 92 17 0 0 0
17 17 96 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
12.7 -4.3 -1.5 0 0 0
-4.3 12.7 -1.5 0 0 0
-1.5 -1.5 10.9 0 0 0
0 0 0 315.2 0 0
0 0 0 0 315.2 0
0 0 0 0 0 14
Shear Modulus GV
30 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
15.88
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: F Al K_sv
Final Energy/Atom
-5.4153 eV
Corrected Energy
-64.9834 eV
-64.9834 eV = -64.9834 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201948
  • 201947
  • 60524
  • 16413
  • 201949

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)