material

CuS

ID:

mp-504

DOI:

10.17188/1208589


Tags: Covellite Copper sulfide * Copper 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
-0.530 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
4.64 g/cm3

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

Decomposes To
CuS
Band Gap
0.000 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 ↑ ↓

  • 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 37.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.001 87.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 87.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.003 237.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.004 216.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.011 199.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.014 199.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.021 199.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.024 217.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.024 199.7
Al (mp-134) <1 0 0> <0 0 1> 0.024 262.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.027 199.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.030 249.7
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.031 108.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.038 262.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.042 312.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.043 87.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.047 199.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.054 262.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.060 249.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.060 374.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.063 187.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.064 262.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.070 187.2
Ge (mp-32) <1 1 0> <0 0 1> 0.071 187.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.075 12.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.076 274.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.083 237.2
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.084 108.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.088 87.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.090 262.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.091 312.1
BN (mp-984) <1 1 0> <0 0 1> 0.098 99.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.100 187.2
C (mp-66) <1 1 1> <0 0 1> 0.105 87.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.109 162.3
C (mp-48) <1 0 1> <0 0 1> 0.112 237.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.113 187.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.114 187.2
BN (mp-984) <1 0 0> <0 0 1> 0.116 249.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.116 312.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.119 199.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.120 216.2
CdTe (mp-406) <1 0 0> <1 1 0> 0.124 216.2
Ge (mp-32) <1 0 0> <0 0 1> 0.125 262.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.126 216.2
C (mp-48) <0 0 1> <0 0 1> 0.129 37.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.129 237.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.133 187.2
C (mp-66) <1 0 0> <0 0 1> 0.141 337.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 90 28 0 0 0
90 138 28 0 0 0
28 28 157 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
12.6 -8 -0.8 0 0 0
-8 12.6 -0.8 0 0 0
-0.8 -0.8 6.7 0 0 0
0 0 0 75.3 0 0
0 0 0 0 75.3 0
0 0 0 0 0 41.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
2.26
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv
Final Energy/Atom
-4.3113 eV
Corrected Energy
-55.7168 eV
-55.7168 eV = -51.7360 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61793
  • 628808
  • 32105
  • 32106
  • 32107
  • 32108
  • 41911
  • 26968
  • 36155
  • 41975
  • 67581
  • 63327

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)