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 Gap1.996 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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> | 321.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 347.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 360.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 373.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 321.6 |
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 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 334.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 270.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.2 |
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> | 193.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 205.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 102.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
119 | 51 | 39 | 0 | 0 | 0 |
51 | 119 | 39 | 0 | 0 | 0 |
39 | 39 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -3.9 | -2.1 | 0 | 0 | 0 |
-3.9 | 10.8 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 8.9 | 0 | 0 | 0 |
0 | 0 | 0 | 34.8 | 0 | 0 |
0 | 0 | 0 | 0 | 34.8 | 0 |
0 | 0 | 0 | 0 | 0 | 29.3 |
Shear Modulus GV34 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01961 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.01962 | 0.00000 | 0.00000 |
-0.03849 | -0.03849 | 0.05073 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.07441 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.92 | -0.00 | 0.00 |
-0.00 | 5.92 | -0.00 |
0.00 | -0.00 | 5.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.27 | -0.00 | 0.00 |
-0.00 | 9.27 | 0.00 |
0.00 | 0.00 | 9.35 |
Polycrystalline dielectric constant
εpoly∞
5.91
|
Polycrystalline dielectric constant
εpoly
9.29
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1882 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1884 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1826 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.1887 | 0.000 | 3 |
CrCd3Te4 (mp-1079533) | 0.1858 | 0.295 | 3 |
CoCu2SiS4 (mp-556830) | 0.1778 | 0.065 | 4 |
FeCu2SiSe4 (mp-1025510) | 0.1837 | 0.223 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1663 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1748 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1822 | 0.000 | 4 |
ZnS (mp-555782) | 0.0041 | 0.001 | 2 |
ZnS (mp-555858) | 0.0047 | 0.012 | 2 |
ZnS (mp-556155) | 0.0043 | 0.001 | 2 |
ZnS (mp-556280) | 0.0043 | 0.001 | 2 |
ZnS (mp-556732) | 0.0043 | 0.001 | 2 |
C (mp-611448) | 0.0373 | 0.143 | 1 |
C (mp-616440) | 0.0238 | 0.141 | 1 |
C (mp-569517) | 0.0500 | 0.145 | 1 |
C (mp-569567) | 0.0279 | 0.144 | 1 |
Ge (mp-1091415) | 0.0843 | 0.014 | 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-3.5088 eV |
Corrected Energy-76.8104 eV
-76.8104 eV = -70.1758 eV (uncorrected energy) - 6.6346 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)