material

Cu2S

ID:

mp-618991

DOI:

10.17188/1277958


Tags: Copper(I) sulfide Chalcocite-Q

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
-0.317 eV

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

Energy Above Hull / Atom
0.042 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
5.90 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
0.129 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
P43212 [96]
Hall
P 4nw 2abw
Point Group
422
Crystal System
tetragonal

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 0 1> 0.001 63.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.002 143.5
Ag (mp-124) <1 1 0> <1 0 0> 0.003 269.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.003 190.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.003 134.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 15.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.011 63.8
Au (mp-81) <1 1 0> <1 0 0> 0.014 269.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.020 63.8
InP (mp-20351) <1 0 0> <1 0 1> 0.025 142.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.033 207.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.033 350.9
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.035 130.9
BN (mp-984) <1 0 1> <1 0 0> 0.035 179.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.039 142.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.040 63.8
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.041 224.4
BN (mp-984) <1 1 0> <0 0 1> 0.043 334.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.044 63.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.048 261.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.048 190.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.050 79.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.050 175.4
CdS (mp-672) <1 1 1> <0 0 1> 0.055 207.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.057 159.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.060 366.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.060 159.5
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.062 130.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.071 239.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.081 366.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.098 223.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.098 142.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.100 223.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.111 207.3
GaN (mp-804) <1 1 0> <1 1 1> 0.114 261.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.116 31.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.119 319.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.124 314.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.124 31.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.124 224.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.125 238.1
CdS (mp-672) <1 0 0> <0 0 1> 0.127 255.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.141 224.4
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.142 285.8
GaAs (mp-2534) <1 1 1> <1 0 1> 0.150 285.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.151 143.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.158 319.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.158 47.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.158 79.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.158 47.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 81 74 0 0 0
81 137 74 0 0 0
74 74 112 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.2 -4.9 -5.5 0 0 0
-4.9 13.2 -5.5 0 0 0
-5.5 -5.5 16.2 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 44.8
Shear Modulus GV
29 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Cu_pv S
Final Energy/Atom
-4.2042 eV
Corrected Energy
-53.1038 eV
-53.1038 eV = -50.4500 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16550
Submitted by

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)