mp-7569: KAsF6 (trigonal, R-3m, 166)

material

KAsF₆

ID:

mp-7569

DOI:

10.17188/1290656

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Potassium hexafluoroarsenate(V)

Material Details

Final Magnetic Moment 0.000 μ_B 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 ↑ ↓

X-Ray Diffraction

Select radiation source:

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:

Visualize with ELATE

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 G_V 7 GPa	Bulk Modulus K_V 17 GPa
Shear Modulus G_R 6 GPa	Bulk Modulus K_R 17 GPa
Shear Modulus G_VRH 6 GPa	Bulk Modulus K_VRH 17 GPa
Elastic Anisotropy 1.57	Poisson's Ratio 0.33

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
1.94	0.01	0.01
0.01	1.95	0.01
0.01	0.01	1.94

Dielectric Tensor ε_ij (total)
6.56	-0.56	-0.42
-0.56	6.38	-0.49
-0.42	-0.49	6.67

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

1.95

Polycrystalline dielectric constant ε_poly
(total)

6.54

Refractive Index n

1.39

Potentially ferroelectric?

True

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	# of elements
TlSbF₆ (mp-8348)	0.2627	3
BaSiF₆ (mp-5588)	0.1562	3
KRuF₆ (mp-8013)	0.2539	3
RbRuF₆ (mp-8014)	0.1797	3
CsRuF₆ (mp-8015)	0.2893	3

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

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 How do we arrive at this value? -36.4045 eV = -36.4045 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	6.42 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	6.42 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	8.48 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	8.48 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	2.06 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

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ICSD IDs

38130
16663

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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)

material

KAsF6

ID:

mp-7569

DOI:

10.17188/1290656

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

KAsF₆

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)