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-0.473 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.078 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.001 | 66.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 38.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.001 | 54.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.001 | 66.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.002 | 344.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 54.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.002 | 66.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.003 | 198.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.004 | 191.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.004 | 38.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.004 | 54.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.005 | 306.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.005 | 162.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.009 | 191.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.013 | 198.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.013 | 198.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.014 | 306.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.015 | 153.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.020 | 306.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.032 | 306.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.037 | 265.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.039 | 38.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.040 | 306.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.040 | 267.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.040 | 153.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.041 | 198.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.042 | 54.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.042 | 66.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.043 | 162.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.044 | 198.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.049 | 267.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.053 | 66.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.054 | 267.8 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.056 | 270.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.057 | 191.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.057 | 306.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.058 | 306.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.058 | 38.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.060 | 324.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.061 | 153.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.062 | 54.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.063 | 344.3 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.064 | 66.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.068 | 153.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.070 | 191.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.073 | 66.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.079 | 153.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.084 | 66.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.085 | 66.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.087 | 38.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 36 | 36 | 0 | 0 | 0 |
36 | 66 | 36 | 0 | 0 | 0 |
36 | 36 | 66 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.8 | -8.8 | -8.8 | 0 | 0 | 0 |
-8.8 | 24.8 | -8.8 | 0 | 0 | 0 |
-8.8 | -8.8 | 24.8 | 0 | 0 | 0 |
0 | 0 | 0 | 33.8 | 0 | 0 |
0 | 0 | 0 | 0 | 33.8 | 0 |
0 | 0 | 0 | 0 | 0 | 33.8 |
Shear Modulus GV24 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.11931 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11931 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11931 |
Piezoelectric Modulus ‖eij‖max0.11931 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.02 | 0.00 | 0.00 |
0.00 | 9.02 | 0.00 |
0.00 | 0.00 | 9.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.98 | 0.00 | 0.00 |
0.00 | 11.98 | 0.00 |
0.00 | 0.00 | 11.98 |
Polycrystalline dielectric constant
εpoly∞
9.02
|
Polycrystalline dielectric constant
εpoly
11.98
|
Refractive Index n3.00 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.675 | 29.604 | 2.401 | 6.864 | |||
pack_evans_james | -2.675 | 29.606 | 0.266 | 3.624 | |||
vinet | -2.676 | 29.583 | 2.449 | 5.561 | |||
tait | -2.676 | 29.582 | 0.269 | 5.777 | |||
birch_euler | -2.675 | 29.600 | 0.301 | 0.639 | |||
pourier_tarantola | -2.677 | 29.574 | 0.047 | 2.689 | |||
birch_lagrange | -2.681 | 29.589 | 0.174 | 6.300 | |||
murnaghan | -2.674 | 29.640 | 0.259 | 3.474 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
ZnO (mp-1986) | 0.0000 | 0.007 | 2 |
SiC (mp-8062) | 0.0000 | 0.001 | 2 |
BAs (mp-10044) | 0.0000 | 0.080 | 2 |
GaP (mp-2490) | 0.0000 | 0.000 | 2 |
InSb (mp-20012) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition ZnTe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Te |
Final Energy/Atom-2.6747 eV |
Corrected Energy-5.7714 eV
Uncorrected energy = -5.3494 eV
Composition-based energy adjustment (-0.422 eV/atom x 1.0 atoms) = -0.4220 eV
Corrected energy = -5.7714 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)