Final Magnetic Moment1.015 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-1.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 + AlN + Y3Al5O12 + Y2O3 + N2 |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 219.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 272.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 90.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 219.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 273.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 212.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.5 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 182.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 328.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 219.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 212.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 272.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 212.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 164.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 219.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 164.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 164.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 273.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 90.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 219.1 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 0> | 273.9 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 0> | 273.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 219.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 272.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 273.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 219.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 90.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 181.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 157.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 157.1 |
TeO2 (mp-2125) | <1 1 1> | <1 -1 1> | 106.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 328.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 328.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B2(CN2)3 (mp-989468) | 0.5056 | 0.437 | 3 |
Ga3NO3 (mp-778698) | 0.3869 | 0.060 | 3 |
Ga3NO3 (mp-754335) | 0.3664 | 0.058 | 3 |
Ga3NO3 (mp-778065) | 0.4298 | 0.052 | 3 |
Ga3NO3 (mp-778064) | 0.4759 | 0.044 | 3 |
LiCoSiO4 (mp-762978) | 0.5485 | 0.147 | 4 |
LiVSiO4 (mp-767092) | 0.5568 | 0.068 | 4 |
YAl3(Si5N8)3 (mp-532803) | 0.3592 | 0.026 | 4 |
Li2VGa3O8 (mp-763262) | 0.5538 | 0.073 | 4 |
LiCoSiO4 (mp-762886) | 0.5306 | 0.228 | 4 |
Ge3N4 (mp-672289) | 0.5744 | 0.000 | 2 |
C3N4 (mp-9410) | 0.5986 | 0.285 | 2 |
Cr3N4 (mp-1014369) | 0.5933 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.5682 | 0.000 | 2 |
Ti3N4 (mp-1080190) | 0.5232 | 0.119 | 2 |
NdAl6Si30(N15O)3 (mp-532626) | 0.2806 | 0.067 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.5427 | 0.046 | 5 |
Y2Al9Si27(N15O)3 (mp-695215) | 0.4037 | 0.077 | 5 |
YAl6Si30(N15O)3 (mp-686618) | 0.2712 | 0.066 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.1673 | 0.084 | 5 |
C (mp-568410) | 0.7466 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al Si N O |
Final Energy/Atom-7.9737 eV |
Corrected Energy-455.9073 eV
-455.9073 eV = -454.5027 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
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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)