material

KCuS

ID:

mp-28270

DOI:

10.17188/1202402


Tags: Potassium copper(I) 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
-0.987 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
2.49 g/cm3

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

Decomposes To
Stable
Band Gap
1.862 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.002 167.4
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.003 227.8
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.004 113.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.004 113.9
InP (mp-20351) <1 0 0> <0 1 0> 0.005 284.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.005 334.8
Cu (mp-30) <1 1 0> <0 0 1> 0.006 167.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.007 234.3
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.008 301.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.009 150.7
Au (mp-81) <1 0 0> <0 1 0> 0.010 227.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.010 234.3
Mg (mp-153) <1 0 1> <1 0 1> 0.011 75.3
Te2W (mp-22693) <1 0 1> <0 0 1> 0.012 100.4
AlN (mp-661) <1 0 1> <1 1 1> 0.015 283.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.020 227.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.021 341.7
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.024 57.0
C (mp-66) <1 0 0> <0 1 0> 0.025 113.9
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.025 227.8
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.025 198.2
Ag (mp-124) <1 0 0> <0 1 0> 0.026 227.8
SiC (mp-11714) <1 1 1> <0 1 1> 0.026 330.3
Ge (mp-32) <1 0 0> <1 1 0> 0.030 265.0
C (mp-48) <1 1 1> <1 0 1> 0.031 301.4
Mg (mp-153) <1 0 0> <0 0 1> 0.031 33.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.031 301.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.032 265.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.033 202.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.034 67.0
Ni (mp-23) <1 1 0> <0 1 1> 0.035 264.3
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.036 265.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 301.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.037 265.0
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.037 284.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.037 33.5
PbS (mp-21276) <1 0 0> <0 1 0> 0.037 284.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 33.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.039 267.8
GaN (mp-804) <1 1 0> <0 0 1> 0.039 234.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.043 135.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.044 234.3
C (mp-48) <1 1 0> <1 0 1> 0.044 301.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.045 202.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.046 67.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.051 267.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.051 88.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.051 167.4
GaN (mp-804) <1 0 1> <1 0 1> 0.051 75.3
C (mp-48) <1 0 0> <0 0 1> 0.052 133.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 14 14 0 0 0
14 20 12 0 0 0
14 12 31 0 0 0
0 0 0 4 0 0
0 0 0 0 9 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
123.2 -71.4 -27.3 0 0 0
-71.4 105.5 -9.1 0 0 0
-27.3 -9.1 47.7 0 0 0
0 0 0 235.2 0 0
0 0 0 0 113.3 0
0 0 0 0 0 119.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: S K_sv Cu_pv
Final Energy/Atom
-3.8741 eV
Corrected Energy
-49.1425 eV
-49.1425 eV = -46.4886 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49008

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)