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-0.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnSe |
Band Gap1.200 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.
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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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 99.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.002 | 270.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.004 | 244.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.004 | 227.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.005 | 170.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.005 | 185.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.006 | 56.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.006 | 227.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.008 | 233.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.009 | 227.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 1> | 0.010 | 244.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.010 | 324.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.012 | 135.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.014 | 189.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.014 | 270.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.015 | 187.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 99.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.017 | 185.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.019 | 187.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.019 | 56.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.020 | 270.4 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 0.023 | 244.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.024 | 274.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.024 | 185.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.027 | 213.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.028 | 170.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.033 | 274.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.035 | 243.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.039 | 270.4 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.042 | 48.9 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.042 | 244.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.045 | 213.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | 0.049 | 195.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.051 | 162.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.051 | 244.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.055 | 56.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.056 | 162.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.058 | 81.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.058 | 270.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.060 | 243.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.062 | 244.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 0.063 | 195.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.063 | 213.7 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.064 | 327.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.066 | 185.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.066 | 327.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.066 | 270.4 |
GaSb (mp-1156) | <1 0 0> | <1 1 1> | 0.072 | 195.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.074 | 185.0 |
CsI (mp-614603) | <1 0 0> | <1 1 1> | 0.076 | 244.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 41 | 31 | 0 | 0 | 0 |
41 | 92 | 31 | 0 | 0 | 0 |
31 | 31 | 111 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -5.3 | -2.4 | 0 | 0 | 0 |
-5.3 | 14 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 44.7 | 0 | 0 |
0 | 0 | 0 | 0 | 44.7 | 0 |
0 | 0 | 0 | 0 | 0 | 38.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00790 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00790 | 0.00000 | 0.00000 |
-0.02508 | -0.02508 | -0.05870 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.06858 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.19 | 0.00 | 0.00 |
0.00 | 7.19 | 0.00 |
0.00 | 0.00 | 7.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.30 | 0.00 | -0.00 |
0.00 | 10.30 | 0.00 |
-0.00 | 0.00 | 10.90 |
Polycrystalline dielectric constant
εpoly∞
7.22
|
Polycrystalline dielectric constant
εpoly
10.50
|
Refractive Index n2.69 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0672 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.0995 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1658 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0728 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1463 | 0.006 | 3 |
CoCu2SiS4 (mp-556830) | 0.2925 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1858 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2903 | 0.058 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2863 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2886 | 0.065 | 4 |
AlAs (mp-8881) | 0.0079 | 0.007 | 2 |
GaP (mp-8882) | 0.0053 | 0.011 | 2 |
GaAs (mp-8883) | 0.0070 | 0.015 | 2 |
CuI (mp-569346) | 0.0035 | 0.009 | 2 |
ZnTe (mp-8884) | 0.0014 | 0.005 | 2 |
Ge (mp-1007760) | 0.0085 | 0.022 | 1 |
Si (mp-165) | 0.0175 | 0.013 | 1 |
C (mp-611426) | 0.2132 | 0.146 | 1 |
C (mp-47) | 0.0288 | 0.162 | 1 |
Ge (mp-1091415) | 0.2276 | 0.014 | 1 |
Explore more synthesis descriptions for materials of composition ZnSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Se |
Final Energy/Atom-3.0882 eV |
Corrected Energy-12.3526 eV
-12.3526 eV = -12.3526 eV (uncorrected energy)
|
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)