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-1.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaN + ZnO |
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 MauguinP3m1 [156] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 333.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 234.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 313.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 185.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 259.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 156.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 296.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 333.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 125.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 313.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 276.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 259.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 333.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 259.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 148.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 37.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 259.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 313.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 185.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 185.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 333.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 185.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 313.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 313.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 148.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 313.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 185.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.1 |
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 |
---|---|---|---|
MgGeN2 (mp-7798) | 0.2607 | 0.000 | 3 |
Li3CuF4 (mp-752895) | 0.2680 | 0.100 | 3 |
MnGeN2 (mp-20692) | 0.2774 | 0.125 | 3 |
LiGe2N3 (mp-1020059) | 0.2295 | 0.000 | 3 |
Li2SnSe3 (mp-1095291) | 0.2586 | 0.000 | 3 |
Li4MnFe3O8 (mp-773314) | 0.2013 | 0.098 | 4 |
ZnGa3N3O (mp-554388) | 0.1549 | 0.069 | 4 |
ZnGa3N3O (mp-554674) | 0.1134 | 0.049 | 4 |
ZnGaNO (mp-560887) | 0.1613 | 0.072 | 4 |
CdCu2GeS4 (mp-13982) | 0.1592 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.3043 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.3056 | 0.000 | 2 |
FeO (mp-781777) | 0.3123 | 0.947 | 2 |
BC7 (mp-1080030) | 0.3651 | 0.243 | 2 |
ZnP2 (mp-1392) | 0.3551 | 0.004 | 2 |
Sn (mp-949028) | 0.4704 | 0.012 | 1 |
Si (mp-971662) | 0.4680 | 0.062 | 1 |
Si (mp-1079297) | 0.5018 | 0.072 | 1 |
C (mp-1078845) | 0.3898 | 0.266 | 1 |
C (mp-1080826) | 0.4409 | 0.299 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ga_d N O |
Final Energy/Atom-5.2805 eV |
Corrected Energy-177.3596 eV
Uncorrected energy = -168.9756 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -177.3596 eV
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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)