material

CuS

ID:

mp-760381

DOI:

10.17188/1291618


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
-0.517 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.013 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
4.52 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

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) <1 0 1> <1 0 0> 0.000 297.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 152.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 187.1
Mg (mp-153) <0 0 1> <1 1 1> 0.000 140.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 243.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 343.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 108.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 243.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 343.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 216.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 140.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.005 189.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 140.4
C (mp-66) <1 0 0> <1 0 0> 0.012 216.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.012 140.4
Mg (mp-153) <1 1 1> <1 0 0> 0.013 243.1
GaN (mp-804) <0 0 1> <1 1 1> 0.013 187.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.016 305.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.017 76.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.020 243.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.021 189.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.021 327.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.024 152.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 343.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.027 216.1
C (mp-48) <1 0 1> <1 0 0> 0.032 297.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.033 108.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.035 216.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.041 114.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.045 216.1
Mg (mp-153) <1 1 0> <1 1 0> 0.052 114.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.052 297.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.056 216.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.057 135.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.061 229.2
BN (mp-984) <0 0 1> <1 0 0> 0.063 243.1
C (mp-48) <0 0 1> <1 1 0> 0.063 191.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.067 135.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.070 327.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.071 27.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.076 114.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.076 305.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.076 324.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.077 327.5
LaF3 (mp-905) <1 1 0> <1 1 1> 0.077 93.6
BN (mp-984) <1 1 1> <1 1 0> 0.077 343.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.077 351.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.078 343.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.079 216.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.087 54.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 72 72 0 0 0
72 89 72 0 0 0
72 72 89 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
40.3 -18 -18 0 0 0
-18 40.3 -18 0 0 0
-18 -18 40.3 0 0 0
0 0 0 37.5 0 0
0 0 0 0 37.5 0
0 0 0 0 0 37.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Cu_pv S
Final Energy/Atom
-4.2990 eV
Corrected Energy
-9.2614 eV
-9.2614 eV = -8.5980 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)