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-3.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.106 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.000 | 162.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.000 | 198.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.002 | 162.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.002 | 198.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.005 | 198.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.009 | 198.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.009 | 198.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.010 | 114.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.010 | 229.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.011 | 162.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.011 | 198.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.012 | 198.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.015 | 162.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.017 | 114.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.018 | 162.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.041 | 198.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.043 | 114.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.044 | 162.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.045 | 198.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.046 | 229.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.087 | 162.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.088 | 198.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.120 | 162.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.123 | 229.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.123 | 162.0 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.124 | 198.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.177 | 162.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.178 | 162.0 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.179 | 198.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.190 | 162.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.200 | 114.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.251 | 114.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.327 | 229.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.409 | 162.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.422 | 114.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.422 | 114.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.473 | 162.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.610 | 229.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 103 | 103 | 0 | 0 | 0 |
103 | 207 | 103 | 0 | 0 | 0 |
103 | 103 | 207 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.4 | -2.4 | -0.0 | -0.0 | 0.0 |
-2.4 | 7.3 | -2.4 | 0.0 | -0.0 | -0.0 |
-2.4 | -2.4 | 7.3 | -0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 14.5 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 14.5 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -0.0 | 14.5 |
Shear Modulus GV62 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyY7O12 (mp-766292) | 0.0156 | 0.001 | 3 |
Dy3Y5O12 (mp-752458) | 0.0230 | 0.000 | 3 |
Dy11Y5O24 (mp-766279) | 0.0275 | 0.000 | 3 |
Dy29Y3O48 (mp-774100) | 0.0180 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.0187 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4785 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.5037 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5054 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5071 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4590 | 0.000 | 4 |
Ho2O3 (mp-812) | 0.0141 | 0.000 | 2 |
Er2O3 (mp-679) | 0.0142 | 0.000 | 2 |
Dy2O3 (mp-2345) | 0.0129 | 0.000 | 2 |
Tm2O3 (mp-1767) | 0.0247 | 0.000 | 2 |
Tb2O3 (mp-1056) | 0.0269 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6424 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7374 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6963 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition Y2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv O |
Final Energy/Atom-9.1141 eV |
Corrected Energy-381.4184 eV
-381.4184 eV = -364.5634 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)