Final Magnetic Moment0.002 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 / Atom0.002 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 Gap2.039 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 321.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 347.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 372.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 321.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 291.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 334.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 269.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 192.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 257.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03035 | 0.00366 |
0.00366 | -0.00366 | 0.00000 | -0.03035 | 0.00000 | 0.00000 |
-0.05576 | -0.05576 | 0.07036 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10569 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.84 | 0.00 | 0.00 |
0.00 | 5.84 | 0.00 |
-0.00 | 0.00 | -3.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.09 | 0.00 | -0.00 |
0.00 | 9.09 | 0.00 |
-0.00 | 0.00 | 7.91 |
Polycrystalline dielectric constant
εpoly∞
2.83
|
Polycrystalline dielectric constant
εpoly
8.70
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.2049 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.2105 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.2064 | 0.005 | 3 |
CrCd3Te4 (mp-1079533) | 0.2096 | 0.115 | 3 |
Cu3AsS4 (mp-3345) | 0.1900 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1986 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1920 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1941 | 0.065 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1956 | 0.004 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.1978 | 0.000 | 4 |
ZnS (mp-543011) | 0.0168 | 0.013 | 2 |
ZnS (mp-557054) | 0.0150 | 0.001 | 2 |
ZnS (mp-555410) | 0.0017 | 0.004 | 2 |
ZnS (mp-556815) | 0.0184 | 0.002 | 2 |
ZnS (mp-556716) | 0.0150 | 0.000 | 2 |
C (mp-611448) | 0.0737 | 0.143 | 1 |
C (mp-616440) | 0.0817 | 0.141 | 1 |
C (mp-569517) | 0.0696 | 0.145 | 1 |
C (mp-569567) | 0.0771 | 0.144 | 1 |
Ge (mp-1091415) | 0.0777 | 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-3.5079 eV |
Corrected Energy-61.4341 eV
-61.4341 eV = -56.1265 eV (uncorrected energy) - 5.3077 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)