material

CuS

ID:

mp-555599

DOI:

10.17188/1268899


Tags: Copper sulfide - LT Covellite

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
-0.530 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
Stable
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
Cmcm [63]
Hall
-C 2c 2
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%)

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]
C (mp-66) <1 0 0> <0 1 1> 0.000 268.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.002 174.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 75.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.004 174.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.006 324.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.009 199.9
CdS (mp-672) <0 0 1> <0 0 1> 0.010 199.9
Ni (mp-23) <1 1 1> <0 0 1> 0.017 149.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.018 174.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.019 199.9
GaSe (mp-1943) <1 0 1> <0 0 1> 0.021 274.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.023 199.9
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.023 268.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.027 174.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.031 199.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.033 124.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.035 174.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.039 124.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.039 199.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.040 174.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.040 274.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.045 199.9
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.049 248.9
GaSe (mp-1943) <1 0 0> <0 1 1> 0.052 67.0
CdS (mp-672) <1 0 1> <0 0 1> 0.052 324.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.056 174.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.060 224.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.064 374.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.064 25.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.066 174.9
Ni (mp-23) <1 1 0> <0 0 1> 0.067 174.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.071 199.9
BN (mp-984) <1 1 0> <0 0 1> 0.082 100.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.090 216.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.092 324.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.095 324.8
AlN (mp-661) <1 1 0> <0 1 0> 0.114 248.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.120 174.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.120 224.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.132 100.0
Mg (mp-153) <0 0 1> <0 0 1> 0.135 224.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.136 199.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.139 186.7
MgO (mp-1265) <1 0 0> <0 1 1> 0.139 268.2
GaAs (mp-2534) <1 1 0> <0 1 0> 0.141 186.7
GaN (mp-804) <1 1 0> <0 0 1> 0.142 324.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.144 75.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.144 224.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.146 224.9
C (mp-48) <0 0 1> <0 0 1> 0.147 75.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 35 93 0 0 0
35 131 16 0 0 0
93 16 129 0 0 0
0 0 0 15 0 0
0 0 0 0 24 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
15.6 -2.9 -10.9 0 0 0
-2.9 8.3 1.1 0 0 0
-10.9 1.1 15.5 0 0 0
0 0 0 67.8 0 0
0 0 0 0 41.5 0
0 0 0 0 0 72.4
Shear Modulus GV
27 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
1.92
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Cu_pv S
Final Energy/Atom
-4.3117 eV
Corrected Energy
-55.7216 eV
-55.7216 eV = -51.7409 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 63328

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)