material

KAsF6

ID:

mp-7569

DOI:

10.17188/1290656


Tags: High pressure experimental phase Potassium hexafluoroarsenate(V)

Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.765 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

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaSiF6 (mp-5588) 0.0578 0.000 3
CsRuF6 (mp-8015) 0.1558 0.000 3
RbRuF6 (mp-8014) 0.1240 0.000 3
BaGeF6 (mp-14006) 0.1784 0.000 3
KAsF6 (mp-4266) 0.1784 0.000 3
Cs2TlSiH6 (mp-989560) 0.7337 0.013 4
LiMgH6Ir (mp-866640) 0.5801 0.000 4
Rb19O3 (mp-779582) 0.5425 0.035 2
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: 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


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ICSD IDs
  • 38130
  • 16663
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium hexafluoroarsenate(V)

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)