Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.464 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi + Zn |
Band Gap0.000 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 26.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 214.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 77.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 240.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 77.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 240.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 109.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 109.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 200.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 154.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 139.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 196.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 240.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 174.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 26.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 152.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 262.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 214.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 187.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 77.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 109.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 196.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 53.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 308.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 65.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 231.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 293.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 196.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 187.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 139.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 240.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 26.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 21.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 196.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 218.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 196.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 200.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 139.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 196.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4343 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5955 | 0.057 | 4 |
RbAc3 (mp-975468) | 0.0000 | 0.374 | 2 |
ZnGa3 (mp-971720) | 0.0000 | 0.069 | 2 |
LiHo3 (mp-973732) | 0.0000 | 0.196 | 2 |
PrSm3 (mp-975797) | 0.0000 | 0.010 | 2 |
SiSn3 (mp-978494) | 0.0000 | 0.321 | 2 |
LiCa6Ge (mp-12609) | 0.0000 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.4436 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.4406 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.1699 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2277 | 0.035 | 3 |
Na (mp-974558) | 0.0000 | 0.003 | 1 |
U (mp-1008669) | 0.0000 | 0.379 | 1 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.061 | 1 |
Br (mp-998861) | 0.0000 | 0.658 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Zn Si |
Final Energy/Atom-3.9226 eV |
Corrected Energy-15.6905 eV
-15.6905 eV = -15.6905 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)