material

KNbS2

ID:

mp-7938

DOI:

10.17188/1307846


Tags: High pressure experimental phase Potassium niobium sulfide (.7/1/2)

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
Non-magnetic
Formation Energy / Atom
-1.497 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
3.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.812 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.000 217.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.2
BN (mp-984) <1 1 1> <1 0 0> 0.001 272.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 136.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 136.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.005 220.8
C (mp-66) <1 1 1> <0 0 1> 0.006 199.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.006 199.8
BN (mp-984) <1 0 1> <0 0 1> 0.007 220.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.009 199.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 199.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.016 199.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.016 31.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.017 94.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.020 199.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.023 210.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.023 199.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.031 252.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.042 199.8
CdS (mp-672) <0 0 1> <0 0 1> 0.047 136.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.049 262.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.050 326.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.057 272.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.058 157.7
Al (mp-134) <1 1 1> <0 0 1> 0.060 199.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.073 347.0
CdS (mp-672) <1 0 1> <0 0 1> 0.074 326.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.077 220.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.083 199.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.091 126.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.092 126.2
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.095 277.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.117 199.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.119 294.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.121 199.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.123 315.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.125 73.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.125 294.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.128 157.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.135 54.4
GaN (mp-804) <1 0 0> <1 0 1> 0.136 166.3
InP (mp-20351) <1 1 0> <0 0 1> 0.140 252.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.160 220.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.171 199.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.172 210.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.179 147.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.185 252.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.195 217.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.199 336.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 48 33 -0 -0 0
48 137 33 -0 -0 0
33 33 156 -0 0 0
0 -0 -0 37 0 -0
0 -0 0 0 37 -0
0 0 0 0 -0 45
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.7 -1.2 0 0 0
-2.7 8.5 -1.2 0 0 0
-1.2 -1.2 6.9 0 0 0
0 0 0 27.3 0 0
0 0 0 0 27.3 0
0 0 0 0 0 22.3
Shear Modulus GV
45 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tc2N (mp-1019316) 0.6276 0.000 2
Re2C (mp-974437) 0.6164 0.000 2
Hf2S (mp-10000) 0.5590 0.000 2
Re2N (mp-1018948) 0.6073 0.047 2
AlCl3 (mp-25470) 0.6507 0.910 2
RbCrO2 (mp-772231) 0.5159 0.000 3
ScTlO2 (mp-755219) 0.5338 0.104 3
KNbSe2 (mp-7940) 0.0287 0.015 3
NbInSe2 (mp-1018116) 0.5014 0.002 3
CsTmO2 (mp-753799) 0.5529 0.008 3
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: S K_sv Nb_pv
Final Energy/Atom
-6.0339 eV
Corrected Energy
-50.9249 eV
-50.9249 eV = -48.2711 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26286
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium niobium sulfide (.7/1/2)

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)