material

K2S

ID:

mp-1022

DOI:

10.17188/1186822


Tags: Potassium sulfide Dipotassium sulfide

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
-1.287 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
1.76 g/cm3

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

Decomposes To
Stable
Band Gap
2.322 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

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 278.6
Cu (mp-30) <1 1 0> <1 1 0> 0.001 315.2
Cu (mp-30) <1 0 0> <1 0 0> 0.002 222.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 289.5
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.003 289.5
Al (mp-134) <1 0 0> <1 0 0> 0.005 278.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.008 278.6
Ni (mp-23) <1 1 0> <1 1 0> 0.009 157.6
C (mp-66) <1 1 1> <1 1 1> 0.009 289.5
Ni (mp-23) <1 0 0> <1 0 0> 0.009 111.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.011 55.7
Mg (mp-153) <1 0 0> <1 0 0> 0.011 167.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.013 289.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.019 278.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.022 315.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.023 157.6
Ag (mp-124) <1 0 0> <1 0 0> 0.024 222.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.029 96.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.031 55.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.033 111.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.034 236.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.035 222.9
GaN (mp-804) <1 1 0> <1 1 0> 0.036 236.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.037 78.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.040 315.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.042 222.9
LaF3 (mp-905) <1 1 0> <1 0 0> 0.045 278.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.051 222.9
Au (mp-81) <1 0 0> <1 0 0> 0.056 222.9
GaN (mp-804) <0 0 1> <1 1 0> 0.057 315.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.058 289.5
GaN (mp-804) <1 0 0> <1 0 0> 0.066 167.2
Cu (mp-30) <1 1 1> <1 1 1> 0.070 289.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.074 278.6
PbS (mp-21276) <1 1 1> <1 1 0> 0.075 315.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.077 278.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.083 278.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.083 55.7
InP (mp-20351) <1 0 0> <1 0 0> 0.090 278.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.093 289.5
Ni (mp-23) <1 1 1> <1 1 0> 0.097 315.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.098 289.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.100 157.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.102 222.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.104 111.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.104 96.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.107 278.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.109 289.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.110 236.4
Mg (mp-153) <1 1 0> <1 1 0> 0.115 236.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 11 11 0 0 0
11 35 11 0 0 0
11 11 35 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
33.8 -8.3 -8.3 0 0 0
-8.3 33.8 -8.3 0 0 0
-8.3 -8.3 33.8 0 0 0
0 0 0 118.9 0 0
0 0 0 0 118.9 0
0 0 0 0 0 118.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.10 0.00 -0.00
0.00 3.10 -0.00
-0.00 -0.00 3.10
Dielectric Tensor εij (total)
6.36 0.00 -0.00
0.00 6.36 -0.00
-0.00 -0.00 6.37
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.10
Polycrystalline dielectric constant εpoly
(total)
6.36
Refractive Index n
1.76
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S K_sv
Final Energy/Atom
-3.1741 eV
Corrected Energy
-10.1857 eV
-10.1857 eV = -9.5222 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641321
  • 26735
  • 60439

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)