material

K3WF6

ID:

mp-555403

DOI:

10.17188/1268785


Tags: Tripotassium tungsten(III) fluoride

Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.861 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
3.50 g/cm3

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

Decomposes To
Stable
Band Gap
2.619 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 51264 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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:
  • 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]
C (mp-48) <0 0 1> <1 1 1> 0.000 147.7
BN (mp-984) <0 0 1> <1 1 1> 0.000 147.7
Cu (mp-30) <1 0 0> <1 0 0> 0.003 170.5
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.008 241.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.015 255.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.016 255.8
Si (mp-149) <1 1 1> <1 0 0> 0.019 255.8
Ni (mp-23) <1 1 1> <1 1 1> 0.021 147.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.028 120.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.032 255.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.033 241.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.035 241.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.035 85.3
AlN (mp-661) <1 1 0> <1 1 0> 0.037 241.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.042 170.5
Ag (mp-124) <1 0 0> <1 0 0> 0.063 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.063 85.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.158 120.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.180 120.6
Ge (mp-32) <1 0 0> <1 0 0> 0.194 170.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.208 120.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.226 120.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.250 241.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.259 255.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.262 170.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.263 85.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.286 85.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.309 170.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.332 255.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.352 255.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.366 120.6
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.439 255.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.463 85.3
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.470 255.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.516 255.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 10 10 0 0 0
10 81 10 0 0 0
10 10 81 0 0 0
0 0 0 -3 0 0
0 0 0 0 -3 0
0 0 0 0 0 -3
Compliance Tensor Sij (10-12Pa-1)
12.8 -1.5 -1.5 0 0 0
-1.5 12.8 -1.5 0 0 0
-1.5 -1.5 12.8 0 0 0
0 0 0 -314.4 0 0
0 0 0 0 -314.4 0
0 0 0 0 0 -314.4
Shear Modulus GV
12 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
-6 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
-15.76
Poisson's Ratio
0.45

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.01 0.00 0.00
0.00 2.01 0.00
0.00 0.00 2.01
Dielectric Tensor εij (total)
2.60 0.00 0.00
0.00 2.60 0.00
0.00 0.00 2.60
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.01
Polycrystalline dielectric constant εpoly
(total)
2.60
Refractive Index n
1.42
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu3WO6 (mp-770564) 0.0221 0.078 3
K3MoF6 (mp-553896) 0.0286 0.000 3
K3MoF6 (mp-642159) 0.0344 0.000 3
CsTlF3 (mp-1078203) 0.0453 0.000 3
Rb3CeF6 (mp-1078913) 0.0496 0.038 3
Rb2TlInCl6 (mp-989550) 0.0067 0.000 4
Cs2RbPbF6 (mp-989525) 0.0025 0.000 4
Cs2KYF6 (mp-6059) 0.0048 0.000 4
Rb2NaFeF6 (mp-620828) 0.0042 0.000 4
Ba2LaReO6 (mp-20958) 0.0066 0.024 4
Ca3Sb2 (mp-1013546) 0.5025 0.418 2
Ba3Sb2 (mp-1013582) 0.5025 0.415 2
Fe4N (mp-535) 0.5025 0.288 2
Ca3Bi2 (mp-1013735) 0.5025 0.366 2
Sr3Sb2 (mp-1013583) 0.5025 0.379 2
K2NaNb(OF2)2 (mp-684816) 0.2788 0.089 5
BaLiPrTeO6 (mp-41219) 0.3287 0.066 5
BaSrLaBiO6 (mp-40802) 0.2438 0.289 5
BaLiLaTeO6 (mp-40189) 0.3149 0.029 5
Ba20Y10Cu(Ru3O20)3 (mp-686442) 0.2419 0.003 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: K_sv W_pv F
Final Energy/Atom
-4.9074 eV
Corrected Energy
-53.4254 eV
-53.4254 eV = -49.0744 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51264
Submitted by
User remarks:
  • Tripotassium tungsten(III) fluoride

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)