Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 eVThe 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. |
Density5.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu7S4 + Cu |
Band Gap0.502 eVIn 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. |
Hermann MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV29 GPa |
Bulk Modulus KV94 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.36 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -7.69014 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 7.69014 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max7.69014 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.90 | 0.00 | 0.00 |
0.00 | 12.90 | 0.00 |
0.00 | 0.00 | 13.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.76 | 0.00 | 0.00 |
0.00 | 20.76 | 0.00 |
0.00 | 0.00 | 15.90 |
Polycrystalline dielectric constant
εpoly∞
13.05
|
Polycrystalline dielectric constant
εpoly
19.14
|
Refractive Index n3.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErNbO4 (mp-756457) | 0.6621 | 0.024 | 3 |
ScNbO4 (mp-553961) | 0.6667 | 0.000 | 3 |
BaCaI4 (mp-766365) | 0.6393 | 0.069 | 3 |
LuTaO4 (mp-5489) | 0.6712 | 0.000 | 3 |
ZnMoO4 (mp-1095420) | 0.6670 | 0.019 | 3 |
InCu(MoO4)2 (mp-618075) | 0.6840 | 0.037 | 4 |
PdF2 (mp-20284) | 0.6377 | 0.041 | 2 |
PtO2 (mp-1095224) | 0.6262 | 0.085 | 2 |
MgF2 (mp-1746) | 0.6247 | 0.066 | 2 |
Cu2Se (mp-1021499) | 0.4510 | 0.113 | 2 |
SnO2 (mp-697) | 0.6253 | 0.101 | 2 |
Explore more synthesis descriptions for materials of composition Cu2S.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.2013 eV |
Corrected Energy-53.0699 eV
-53.0699 eV = -50.4160 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)