Final Magnetic Moment0.002 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-1.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3Si6N11 + Si3N4 + AlN |
Band Gap3.050 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 324.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 135.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 216.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 162.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 324.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 135.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 135.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 162.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 162.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 270.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 270.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 162.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 162.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 216.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 216.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 324.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 216.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 135.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 324.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 270.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 216.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 54.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 216.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 135.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 324.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 270.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 162.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 135.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 270.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 216.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 216.1 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 135.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 270.1 |
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 |
---|---|---|---|
Ga3NO3 (mp-778698) | 0.5958 | 0.060 | 3 |
Ga3NO3 (mp-754335) | 0.5724 | 0.058 | 3 |
Ga3NO3 (mp-778065) | 0.5970 | 0.052 | 3 |
Ga3NO3 (mp-778064) | 0.6757 | 0.044 | 3 |
Be(GaO2)2 (mp-757917) | 0.6716 | 0.000 | 3 |
LiVSiO4 (mp-850501) | 0.6668 | 0.144 | 4 |
LiVSiO4 (mp-775350) | 0.6670 | 0.121 | 4 |
Li3Co2(SiO4)2 (mp-762751) | 0.6658 | 0.056 | 4 |
LiCoSiO4 (mp-762978) | 0.6630 | 0.147 | 4 |
Li2FePO5 (mp-767826) | 0.6629 | 0.056 | 4 |
Ge3N4 (mp-672289) | 0.6748 | 0.000 | 2 |
C3N4 (mp-9410) | 0.6724 | 0.285 | 2 |
Cr3N4 (mp-1014369) | 0.6666 | 0.114 | 2 |
Si3N4 (mp-2245) | 0.6701 | 0.000 | 2 |
Ti3N4 (mp-1080190) | 0.6346 | 0.119 | 2 |
NdAl6Si30(N15O)3 (mp-532626) | 0.1719 | 0.067 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.3378 | 0.046 | 5 |
Y2Al9Si27(N15O)3 (mp-695215) | 0.1832 | 0.077 | 5 |
YAl6Si30(N15O)3 (mp-686618) | 0.1909 | 0.066 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.2725 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al Si N |
Final Energy/Atom-8.1020 eV |
Corrected Energy-696.7757 eV
-696.7757 eV = -696.7757 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)