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-3.814 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3Al5O12 + Y2O3 |
Band Gap4.327 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 1 0> | <0 0 1> | 235.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 162.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 235.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 235.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 118.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 157.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 317.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 157.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 235.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 238.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 235.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 235.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 162.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 235.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 158.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 235.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 235.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 314.2 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 162.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 314.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 111.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 235.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 157.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 162.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 235.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 235.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 157.1 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 238.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 157.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 314.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 314.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 157.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 314.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 157.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 235.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 157.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 317.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 158.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 317.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 180.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 314.2 |
Au (mp-81) | <1 1 0> | <0 1 1> | 223.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
203 | 95 | 91 | 0 | -3 | 0 |
95 | 239 | 81 | 0 | 2 | 0 |
91 | 81 | 217 | 0 | -8 | 0 |
0 | 0 | 0 | 63 | 0 | -3 |
-3 | 2 | -8 | 0 | 66 | 0 |
0 | 0 | 0 | -3 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2 | -2.1 | 0 | 0.1 | 0 |
-2 | 5.4 | -1.2 | 0 | -0.4 | 0 |
-2.1 | -1.2 | 6 | 0 | 0.6 | 0 |
0 | 0 | 0 | 15.8 | 0 | 0.9 |
0.1 | -0.4 | 0.6 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0.9 | 0 | 15.8 |
Shear Modulus GV65 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu4Al2O9 (mp-780420) | 0.1645 | 0.033 | 3 |
Lu4Al2O9 (mp-780406) | 0.3460 | 0.036 | 3 |
Nd4Ga2O9 (mp-559770) | 0.3178 | 0.002 | 3 |
Y4Ga2O9 (mp-769409) | 0.3432 | 0.020 | 3 |
Y4Al2O9 (mp-560927) | 0.3622 | 0.015 | 3 |
Li3Mn5O2F9 (mp-765897) | 0.7342 | 0.097 | 4 |
MgCoSiO5 (mvc-3236) | 0.7304 | 0.154 | 4 |
Ca3HfSi2O9 (mp-15003) | 0.7440 | 0.000 | 4 |
Ca3Si2SnO9 (mp-15095) | 0.7379 | 0.000 | 4 |
Ca3ZrSi2O9 (mp-15004) | 0.7440 | 0.000 | 4 |
Ca7NbSi4O17F (mp-542863) | 0.7059 | 0.000 | 5 |
Y4AlSiNO8 (mp-1020714) | 0.5411 | 0.014 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al O |
Final Energy/Atom-8.5854 eV |
Corrected Energy-540.4059 eV
-540.4059 eV = -515.1235 eV (uncorrected energy) - 25.2824 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)