Final Magnetic Moment0.001 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-0.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.238 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. |
Density6.30 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 187.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 276.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 296.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 68.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 127.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 79.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 114.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 312.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 328.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 91.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 319.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 79.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 45.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 328.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 91.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 221.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 157.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 331.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 296.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 110.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 182.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 276.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 138.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 193.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 218.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 319.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 248.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 125.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.6 |
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 |
---|---|---|---|
LiFeAs (mp-1018785) | 0.1932 | 0.684 | 3 |
LiMg2Al (mp-1015814) | 0.3883 | 0.331 | 3 |
TbHg2 (mp-1008754) | 0.3133 | 0.336 | 2 |
NdCd2 (mp-1062206) | 0.3284 | 0.429 | 2 |
HoCd2 (mp-1009080) | 0.3707 | 0.428 | 2 |
Ti3Ga (mp-672250) | 0.2671 | 0.531 | 2 |
LuCd2 (mp-1008910) | 0.3501 | 0.405 | 2 |
Si (mp-34) | 0.6267 | 0.303 | 1 |
Zr (mp-1056376) | 0.2500 | 0.362 | 1 |
Mg (mp-1055956) | 0.1303 | 0.233 | 1 |
U (mp-1076920) | 0.3631 | 0.385 | 1 |
Fe (mp-1096950) | 0.4846 | 0.476 | 1 |
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-4.0107 eV |
Corrected Energy-25.3911 eV
-25.3911 eV = -24.0642 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)