material

KAsF6

ID:

mp-7569

DOI:

10.17188/1290656


Tags: Potassium hexafluoroarsenate(V)

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
-2.766 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
3.06 g/cm3

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

Decomposes To
Stable
Band Gap
4.904 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 150.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 200.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.001 281.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 200.1
CdS (mp-672) <0 0 1> <0 0 1> 0.002 200.1
Ni (mp-23) <1 1 1> <0 0 1> 0.003 150.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 200.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 200.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 200.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.005 200.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 200.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.008 195.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 50.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.011 200.1
Ni (mp-23) <1 1 0> <1 0 1> 0.011 226.0
Al (mp-134) <1 1 1> <0 0 1> 0.014 200.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 200.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.015 281.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.015 250.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.016 250.1
AlN (mp-661) <1 0 1> <1 1 0> 0.017 195.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.018 225.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.019 56.3
BN (mp-984) <1 1 0> <0 0 1> 0.019 100.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.019 281.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.021 225.3
GaN (mp-804) <1 0 1> <0 0 1> 0.022 250.1
C (mp-48) <0 0 1> <1 0 0> 0.024 225.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.025 200.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.026 200.1
Ag (mp-124) <1 0 0> <1 0 0> 0.030 225.3
Au (mp-81) <1 0 0> <1 0 0> 0.033 225.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.033 150.1
TiO2 (mp-390) <1 0 0> <1 0 1> 0.036 75.3
Cu (mp-30) <1 1 1> <0 0 1> 0.037 200.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.037 225.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.043 338.0
Cu (mp-30) <1 0 0> <1 0 0> 0.043 225.3
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.044 301.4
Si (mp-149) <1 0 0> <0 0 1> 0.044 150.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.044 97.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.045 150.1
CdS (mp-672) <1 0 1> <1 0 0> 0.049 225.3
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.055 292.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.055 169.0
Si (mp-149) <1 1 0> <1 0 0> 0.055 169.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.056 225.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.058 150.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.059 338.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.060 338.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 15 10 3 0 0
15 28 10 -3 0 0
10 10 31 0 0 0
3 -3 0 7 0 0
0 0 0 0 7 3
0 0 0 0 3 6
Compliance Tensor Sij (10-12Pa-1)
64.8 -37.7 -8.4 -47.6 0 0
-37.7 64.8 -8.4 47.6 0 0
-8.4 -8.4 37.4 0 0 0
-47.6 47.6 0 197.4 0 0
0 0 0 0 197.4 -95.2
0 0 0 0 -95.2 205.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.94 0.01 0.01
0.01 1.95 0.01
0.01 0.01 1.94
Dielectric Tensor εij (total)
6.56 -0.56 -0.42
-0.56 6.38 -0.49
-0.42 -0.49 6.67
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.95
Polycrystalline dielectric constant εpoly
(total)
6.54
Refractive Index n
1.39
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: F K_sv As
Final Energy/Atom
-4.5506 eV
Corrected Energy
-36.4045 eV
-36.4045 eV = -36.4045 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
6.42 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
6.42 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
8.48 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
8.48 eV
derivative discontinuity
functional
GLLB-SC
2.06 eV

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ICSD IDs
  • 38130
  • 16663

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)