material

Cu2S

ID:

mp-12087

DOI:

10.17188/1188564


Tags: 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
Non-magnetic
Formation Energy / Atom
-0.268 eV

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

Energy Above Hull / Atom
0.091 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
6.17 g/cm3

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

Decomposes To
Cu + Cu7S4
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

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]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.001 160.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 154.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 61.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 87.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 246.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 246.7
BN (mp-984) <0 0 1> <1 1 1> 0.002 213.6
Ni (mp-23) <1 0 0> <1 0 0> 0.002 61.7
GaN (mp-804) <1 1 1> <1 1 0> 0.003 305.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 154.2
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.005 215.8
GaN (mp-804) <1 1 0> <1 1 0> 0.008 87.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 154.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.013 30.8
GaN (mp-804) <0 0 1> <1 0 0> 0.013 215.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.013 174.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.013 213.6
Mg (mp-153) <1 1 0> <1 1 0> 0.014 87.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 154.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 154.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 348.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.022 277.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.022 246.7
C (mp-48) <1 0 0> <1 1 0> 0.025 174.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.025 154.2
Cu (mp-30) <1 1 0> <1 1 0> 0.025 348.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.032 43.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.033 61.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.033 154.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.034 305.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.034 277.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.035 261.6
Mg (mp-153) <1 1 1> <1 1 0> 0.038 305.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.041 30.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.043 61.7
CdS (mp-672) <0 0 1> <1 1 0> 0.045 305.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.045 160.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.046 43.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.047 215.8
Ag (mp-124) <1 0 0> <1 0 0> 0.048 154.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.051 130.8
Cu (mp-30) <1 1 1> <1 1 1> 0.051 160.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.053 277.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.055 308.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.057 308.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.061 215.8
Mg (mp-153) <1 0 1> <1 0 0> 0.063 339.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.064 261.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.067 277.5
Au (mp-81) <1 1 1> <1 1 1> 0.075 213.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 89 89 0 0 0
89 114 89 0 0 0
89 89 114 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
27.7 -12.1 -12.1 0 0 0
-12.1 27.7 -12.1 0 0 0
-12.1 -12.1 27.7 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 31.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv S
Final Energy/Atom
-4.1556 eV
Corrected Energy
-13.1303 eV
-13.1303 eV = -12.4668 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628818
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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)