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-0.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density6.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu7S4 + Cu |
Band Gap0.000 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 255.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 345.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 283.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 180.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 232.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 182.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 282.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 292.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 232.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 219.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 283.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 201.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 180.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 232.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 345.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 201.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 77.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 339.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 201.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 283.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 219.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 219.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 109.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 201.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 201.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 219.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 86.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 283.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 201.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 292.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 292.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 95 | 95 | 0 | 0 | 0 |
95 | 134 | 67 | 0 | 0 | 0 |
95 | 67 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -9.8 | -9.8 | 0 | 0 | 0 |
-9.8 | 14.6 | -0.4 | 0 | 0 | 0 |
-9.8 | -0.4 | 14.6 | 0 | 0 | 0 |
0 | 0 | 0 | 48.5 | 0 | 0 |
0 | 0 | 0 | 0 | 40.9 | 0 |
0 | 0 | 0 | 0 | 0 | 40.9 |
Shear Modulus GV24 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.39 |
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-4.1215 eV |
Corrected Energy-26.0558 eV
-26.0558 eV = -24.7289 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)