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-1.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnS |
Band Gap2.004 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 MauguinP3m1 [156] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 347.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 321.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 321.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 270.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 334.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 373.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 205.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 360.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 192.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 192.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.4 |
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) | 0.1918 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1929 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1865 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.1946 | 0.000 | 3 |
CrCd3Te4 (mp-1079533) | 0.1895 | 0.115 | 3 |
CoCu2SiS4 (mp-556830) | 0.1820 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1705 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1786 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1851 | 0.000 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1852 | 0.004 | 4 |
SiC (mp-7631) | 0.0049 | 0.000 | 2 |
ZnS (mp-9946) | 0.0035 | 0.002 | 2 |
ZnS (mp-554713) | 0.0006 | 0.001 | 2 |
ZnS (mp-554889) | 0.0029 | 0.001 | 2 |
ZnS (mp-555628) | 0.0007 | 0.001 | 2 |
C (mp-611448) | 0.0239 | 0.143 | 1 |
C (mp-616440) | 0.0297 | 0.141 | 1 |
C (mp-569517) | 0.0282 | 0.145 | 1 |
C (mp-569567) | 0.0228 | 0.144 | 1 |
Ge (mp-1091415) | 0.0622 | 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-3.5084 eV |
Corrected Energy-135.3573 eV
Uncorrected energy = -126.3033 eV
Composition-based energy adjustment (-0.503 eV/atom x 18.0 atoms) = -9.0540 eV
Corrected energy = -135.3573 eV
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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)