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-0.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.286 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuS |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 206.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 228.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 103.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 144.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 319.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 322.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 227.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 114.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 165.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 322.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 183.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 286.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 330.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 259.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 273.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 82.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 286.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 205.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 183.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.1101 | 0.266 | 3 |
CdInS2 (mp-20519) | 0.2441 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1658 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.1696 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1980 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5447 | 1.300 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5437 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5491 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5536 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5608 | 0.107 | 4 |
TiSb (mp-569640) | 0.1087 | 0.289 | 2 |
BRh (mp-1063752) | 0.1177 | 0.214 | 2 |
ScC (mp-999203) | 0.1093 | 0.600 | 2 |
TiH (mp-998969) | 0.1127 | 0.227 | 2 |
FeN (mp-12120) | 0.1143 | 0.350 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5738 | 0.139 | 5 |
Na (mp-999501) | 0.1319 | 0.114 | 1 |
Xe (mp-979286) | 0.6116 | 0.006 | 1 |
Sb (mp-632286) | 0.6438 | 0.059 | 1 |
Bi (mp-567379) | 0.6510 | 0.059 | 1 |
Te (mp-570459) | 0.6034 | 0.044 | 1 |
Explore more synthesis descriptions for materials of composition CuS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.0255 eV |
Corrected Energy-17.4288 eV
-17.4288 eV = -16.1019 eV (uncorrected energy) - 1.3269 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)