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-1.131 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnS |
Band Gap2.072 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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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> | 167.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 348.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 348.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 374.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 258.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 270.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 245.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 348.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 258.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 103.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 206.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 270.9 |
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 |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.2129 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.2120 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.2150 | 0.005 | 3 |
BeGeN2 (mp-1019550) | 0.2142 | 0.000 | 3 |
Cu3AsS4 (mp-3345) | 0.1907 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2069 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2008 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2023 | 0.065 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.2016 | 0.004 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.2043 | 0.000 | 4 |
ZnS (mp-556005) | 0.0168 | 0.002 | 2 |
ZnS (mp-557054) | 0.0302 | 0.001 | 2 |
ZnS (mp-555410) | 0.0167 | 0.004 | 2 |
ZnS (mp-556815) | 0.0342 | 0.002 | 2 |
ZnS (mp-556716) | 0.0313 | 0.000 | 2 |
C (mp-611448) | 0.0832 | 0.143 | 1 |
C (mp-569517) | 0.0766 | 0.145 | 1 |
C (mp-569567) | 0.0876 | 0.144 | 1 |
C (mp-611426) | 0.0907 | 0.146 | 1 |
Ge (mp-1091415) | 0.0778 | 0.008 | 1 |
Explore more synthesis descriptions for materials of composition ZnS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn S |
Final Energy/Atom-3.4968 eV |
Corrected Energy-53.5999 eV
-53.5999 eV = -48.9557 eV (uncorrected energy) - 4.6442 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)