material

K2AlF5

ID:

mp-9486

DOI:

10.17188/1313274


Tags: Dipotassium pentafluoroaluminate

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
-3.536 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
2.43 g/cm3

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

Decomposes To
Stable
Band Gap
6.324 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 291.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 72.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 145.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.002 214.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.003 128.7
ZnO (mp-2133) <1 1 0> <1 1 1> 0.004 242.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.005 36.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.005 72.9
Al (mp-134) <1 0 0> <0 0 1> 0.007 145.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.010 343.3
BN (mp-984) <1 0 1> <1 0 0> 0.014 181.2
LiF (mp-1138) <1 1 0> <1 0 1> 0.017 214.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 36.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.017 145.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.018 249.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.019 300.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.021 203.8
CdS (mp-672) <1 1 1> <1 0 1> 0.024 257.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.028 224.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.029 224.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.030 291.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.034 288.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.037 256.2
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.037 339.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.039 320.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.040 48.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.041 320.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.043 291.6
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.044 256.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.044 194.1
C (mp-48) <1 1 0> <0 0 1> 0.046 328.0
C (mp-66) <1 0 0> <1 0 1> 0.046 128.7
InP (mp-20351) <1 1 0> <1 0 0> 0.050 203.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.050 255.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.054 109.3
BN (mp-984) <0 0 1> <0 0 1> 0.054 109.3
CdS (mp-672) <1 0 0> <1 1 0> 0.054 256.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.055 182.2
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.055 320.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.058 291.6
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.060 343.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.062 158.5
Al (mp-134) <1 1 1> <1 1 0> 0.062 256.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.065 328.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.066 362.4
C (mp-48) <1 0 0> <1 0 0> 0.066 249.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 328.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 192.2
CdS (mp-672) <0 0 1> <0 0 1> 0.068 182.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.070 328.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 13 13 0 0 0
13 47 4 0 0 0
13 4 47 0 0 0
0 0 0 7 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
10.8 -2.8 -2.8 0 0 0
-2.8 22.1 -1 0 0 0
-2.8 -1 22.1 0 0 0
0 0 0 147.6 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Shear Modulus GV
17 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
2.03
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: F Al K_sv
Final Energy/Atom
-5.1674 eV
Corrected Energy
-41.3394 eV
-41.3394 eV = -41.3394 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81864

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)