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 / Atom0.002 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 Gap2.047 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.000 | 90.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.000 | 115.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 51.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.003 | 205.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.011 | 97.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.011 | 141.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.013 | 90.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.017 | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.017 | 38.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.017 | 321.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.019 | 102.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.023 | 244.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.024 | 308.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.024 | 115.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.026 | 308.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.027 | 51.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.027 | 90.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.029 | 167.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.030 | 51.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.031 | 38.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.041 | 252.4 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.041 | 269.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.043 | 201.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.045 | 115.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.045 | 115.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.046 | 321.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.047 | 321.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.049 | 321.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.057 | 90.0 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.064 | 168.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.067 | 308.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.077 | 334.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.087 | 321.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.092 | 269.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.097 | 115.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.101 | 201.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.102 | 252.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.109 | 334.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.120 | 252.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.125 | 340.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.127 | 205.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.130 | 194.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.133 | 141.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.138 | 90.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.140 | 90.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.151 | 269.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.157 | 308.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.158 | 90.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.160 | 340.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.161 | 242.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 52 | 39 | 0 | 0 | 0 |
52 | 117 | 39 | 0 | 0 | 0 |
39 | 39 | 132 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.1 | -4.2 | -2 | 0 | 0 | 0 |
-4.2 | 11.1 | -2 | 0 | 0 | 0 |
-2 | -2 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 35.5 | 0 | 0 |
0 | 0 | 0 | 0 | 35.5 | 0 |
0 | 0 | 0 | 0 | 0 | 30.6 |
Shear Modulus GV34 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03768 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.03769 | 0.00000 | 0.00000 |
-0.06869 | -0.06869 | 0.07275 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.12136 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.85 | 0.00 | 0.00 |
0.00 | 5.85 | 0.00 |
0.00 | 0.00 | 5.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.19 | 0.00 | -0.00 |
0.00 | 9.19 | -0.00 |
-0.00 | -0.00 | 9.49 |
Polycrystalline dielectric constant
εpoly∞
5.87
|
Polycrystalline dielectric constant
εpoly
9.29
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SiTe3 (mp-675120) | 0.2030 | 0.001 | 3 |
LiInSe2 (mp-20310) | 0.2041 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.2010 | 0.005 | 3 |
CrCd3Te4 (mp-1079533) | 0.2027 | 0.115 | 3 |
Cu3AsS4 (mp-3345) | 0.1798 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1961 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1866 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1926 | 0.065 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1954 | 0.004 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.1980 | 0.000 | 4 |
ZnS (mp-13456) | 0.0510 | 0.012 | 2 |
SiC (mp-11714) | 0.0081 | 0.000 | 2 |
SiC (mp-568735) | 0.0468 | 0.001 | 2 |
SiC (mp-570690) | 0.0489 | 0.008 | 2 |
SiC (mp-570791) | 0.0488 | 0.000 | 2 |
C (mp-611448) | 0.0638 | 0.143 | 1 |
C (mp-569517) | 0.0559 | 0.145 | 1 |
C (mp-569567) | 0.0692 | 0.144 | 1 |
C (mp-611426) | 0.0313 | 0.146 | 1 |
Ge (mp-1091415) | 0.0225 | 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-30.0752 eV
Uncorrected energy = -28.0632 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -30.0752 eV
|
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)