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-0.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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 ToZnTe |
Band Gap1.069 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 MauguinP31 [144] |
HallP 31 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 1 0> | 243.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 243.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 280.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 327.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 215.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 140.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 327.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 331.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 331.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 198.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 234.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 327.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 81.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 327.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 331.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 198.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 248.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 327.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 234.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 248.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 198.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 234.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 281.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 331.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 234.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 162.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 347.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 243.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 215.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 31 | 31 | 2 | -3 | -3 |
31 | 61 | 31 | 3 | -2 | -3 |
31 | 31 | 61 | 3 | -3 | -2 |
2 | 3 | 3 | 27 | 2 | 2 |
-3 | -2 | -3 | 2 | 27 | -2 |
-3 | -3 | -2 | 2 | -2 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.7 | -8.7 | -8.7 | -0.6 | 1.1 | 1.1 |
-8.7 | 25.7 | -8.7 | -1.1 | 0.6 | 1.1 |
-8.7 | -8.7 | 25.7 | -1.1 | 1.1 | 0.6 |
-0.6 | -1.1 | -1.1 | 37.9 | -3.6 | -3.6 |
1.1 | 0.6 | 1.1 | -3.6 | 37.9 | 3.6 |
1.1 | 1.1 | 0.6 | -3.6 | 3.6 | 37.9 |
Shear Modulus GV22 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.08350 | -0.11540 |
-0.11540 | 0.11540 | 0.00000 | -0.08350 | 0.00000 | 0.00000 |
-0.07244 | -0.07244 | 0.14477 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.18332 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.19 | -0.00 | 0.00 |
0.00 | 9.19 | 0.00 |
0.00 | 0.00 | 9.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.20 | -0.00 | 0.00 |
0.00 | 12.20 | -0.00 |
0.00 | -0.00 | 12.21 |
Polycrystalline dielectric constant
εpoly∞
9.20
|
Polycrystalline dielectric constant
εpoly
12.20
|
Refractive Index n3.03 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
In2AsSe (mp-676682) | 0.0949 | 0.136 | 3 |
Cu3AsSe4 (mp-675626) | 0.1061 | 0.000 | 3 |
In4As3Se (mp-685956) | 0.0997 | 0.066 | 3 |
BC2N (mp-30148) | 0.1015 | 0.542 | 3 |
BC2N (mp-1079201) | 0.1010 | 0.888 | 3 |
ZnCu2GeS4 (mp-6408) | 0.1257 | 0.000 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.1158 | 0.004 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.1108 | 0.002 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.1168 | 0.038 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.1091 | 0.004 | 4 |
BeP2 (mp-27148) | 0.0838 | 0.000 | 2 |
CuI (mp-22895) | 0.0915 | 0.002 | 2 |
CuI (mp-673245) | 0.1307 | 0.009 | 2 |
BC7 (mp-1095030) | 0.1202 | 0.274 | 2 |
SiGe (mp-1096549) | 0.0875 | 0.020 | 2 |
Si (mp-149) | 0.1582 | 0.000 | 1 |
Sn (mp-117) | 0.1582 | 0.000 | 1 |
C (mp-66) | 0.1582 | 0.135 | 1 |
Ge (mp-32) | 0.1582 | 0.000 | 1 |
Se (mp-12771) | 0.1582 | 0.509 | 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-2.6726 eV |
Corrected Energy-16.0357 eV
-16.0357 eV = -16.0357 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)