Final Magnetic Moment0.001 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 / Atom0.012 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 Gap2.098 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 51.4 |
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 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.004 | 205.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.012 | 141.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.012 | 90.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.016 | 321.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.018 | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.018 | 38.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.019 | 102.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.022 | 244.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.023 | 115.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.024 | 308.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.025 | 51.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.025 | 90.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.027 | 308.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.028 | 167.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.029 | 51.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.033 | 38.6 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.041 | 270.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.046 | 321.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.047 | 115.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.047 | 115.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.048 | 321.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.048 | 321.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.057 | 90.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.070 | 308.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.077 | 334.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.081 | 205.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.089 | 321.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.094 | 347.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.095 | 270.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.098 | 347.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.100 | 115.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.111 | 334.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.118 | 308.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.125 | 102.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.129 | 270.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.129 | 308.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.132 | 205.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.137 | 141.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.138 | 90.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.141 | 90.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.155 | 270.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.157 | 308.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.160 | 308.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.161 | 90.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.167 | 244.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.170 | 141.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.177 | 12.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 51 | 39 | 2 | 0 | 0 |
51 | 118 | 39 | -2 | 0 | 0 |
39 | 39 | 132 | 0 | 0 | 0 |
2 | -2 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 2 |
0 | 0 | 0 | 0 | 2 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -4.2 | -2 | -1.2 | 0 | 0 |
-4.2 | 11 | -2 | 1.2 | 0 | 0 |
-2 | -2 | 8.8 | 0 | 0 | 0 |
-1.2 | 1.2 | 0 | 35.4 | 0 | 0 |
0 | 0 | 0 | 0 | 35.4 | -2.5 |
0 | 0 | 0 | 0 | -2.5 | 30.4 |
Shear Modulus GV34 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03131 | -0.00648 |
-0.00648 | 0.00648 | 0.00000 | -0.03131 | 0.00000 | 0.00000 |
-0.05415 | -0.05415 | 0.06715 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10184 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.91 | 0.00 | 0.00 |
0.00 | 5.91 | -0.00 |
0.00 | -0.00 | 5.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.22 | 0.00 | 0.00 |
0.00 | 9.22 | -0.00 |
0.00 | -0.00 | 9.36 |
Polycrystalline dielectric constant
εpoly∞
5.90
|
Polycrystalline dielectric constant
εpoly
9.26
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1934 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1950 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1885 | 0.005 | 3 |
CrCd3Te4 (mp-1079533) | 0.1909 | 0.115 | 3 |
Cu3AsS4 (mp-3345) | 0.1958 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1839 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1727 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1803 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1868 | 0.000 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1855 | 0.004 | 4 |
ZnS (mp-18377) | 0.0082 | 0.012 | 2 |
SiC (mp-567551) | 0.0078 | 0.000 | 2 |
SiC (mp-568656) | 0.0062 | 0.000 | 2 |
ZnS (mp-556775) | 0.0062 | 0.001 | 2 |
SiC (mp-11713) | 0.0073 | 0.003 | 2 |
C (mp-611448) | 0.0276 | 0.143 | 1 |
C (mp-616440) | 0.0399 | 0.141 | 1 |
C (mp-569517) | 0.0236 | 0.145 | 1 |
C (mp-569567) | 0.0316 | 0.144 | 1 |
Ge (mp-1091415) | 0.0544 | 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-3.4973 eV |
Corrected Energy-38.2904 eV
-38.2904 eV = -34.9731 eV (uncorrected energy) - 3.3173 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)