material

K2GeF6

ID:

mp-14168

DOI:

10.17188/1190193


Tags: Potassium hexafluorogermanate

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
-3.058 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
5.890 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 207.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 207.7
Si (mp-149) <1 1 1> <0 0 1> 0.001 207.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 207.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 207.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.003 126.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 267.0
C (mp-66) <1 1 1> <0 0 1> 0.004 89.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 267.0
Ag (mp-124) <1 0 0> <1 0 1> 0.005 189.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.006 89.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 89.0
BN (mp-984) <0 0 1> <1 0 1> 0.008 189.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.013 316.5
C (mp-48) <0 0 1> <0 0 1> 0.014 207.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.014 193.7
Cu (mp-30) <1 0 0> <0 0 1> 0.015 207.7
Ag (mp-124) <1 1 1> <0 0 1> 0.016 29.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.018 118.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.019 207.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.021 207.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.022 253.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.022 279.5
GaN (mp-804) <1 1 1> <1 0 0> 0.022 335.5
C (mp-66) <1 0 0> <1 1 1> 0.023 101.3
Cu (mp-30) <1 1 0> <0 0 1> 0.025 148.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.025 290.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.026 335.5
BN (mp-984) <1 0 1> <0 0 1> 0.026 326.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.027 279.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.027 253.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.030 118.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.030 223.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.031 189.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 207.7
BN (mp-984) <1 1 0> <0 0 1> 0.033 267.0
Au (mp-81) <1 1 1> <0 0 1> 0.036 29.7
Ge (mp-32) <1 1 0> <0 0 1> 0.039 237.3
Ge (mp-32) <1 0 0> <1 0 0> 0.040 167.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.042 223.6
Cu (mp-30) <1 1 1> <0 0 1> 0.046 89.0
Mg (mp-153) <1 1 1> <1 0 0> 0.047 335.5
GaN (mp-804) <0 0 1> <0 0 1> 0.049 118.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.050 316.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.052 89.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.054 55.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.054 237.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.055 167.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.056 89.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.058 118.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 17 14 0 -0 0
17 41 14 0 -0 0
14 14 36 0 0 0
0 0 0 10 0 0
-0 -0 0 0 10 -0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
31.7 -10.1 -8.5 0 0 0
-10.1 31.7 -8.5 0 0 0
-8.5 -8.5 34.2 0 0 0
0 0 0 99.5 0 0
0 0 0 0 99.5 0
0 0 0 0 0 83.6
Shear Modulus GV
11 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: F K_sv Ge_d
Final Energy/Atom
-4.7628 eV
Corrected Energy
-85.7311 eV
-85.7311 eV = -85.7311 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
7.72 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
7.72 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
10.27 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
10.27 eV
derivative discontinuity
functional
GLLB-SC
2.55 eV

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ICSD IDs
  • 30310

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)