Final Magnetic Moment0.001 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-3.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3Al2O6 + Y2O3 |
Band Gap3.987 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 315.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 135.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 315.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 135.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 270.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 315.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 315.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 225.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 206.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 315.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 225.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 45.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 112.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 180.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 138.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 315.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 135.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 270.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 225.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 112.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 315.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 138.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 112.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 180.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 138.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 135.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 225.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 112.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 135.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 1> | 178.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 180.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 135.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 135.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 90.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 270.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 90.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 180.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 315.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 135.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 315.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 103.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 270.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 135.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 206.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 225.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.21879 | 0.00000 | -0.40003 |
-0.46099 | -0.84361 | 0.11178 | 0.00000 | -0.14148 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.14616 | 0.00000 | -0.06825 |
Piezoelectric Modulus ‖eij‖max0.97811 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.52 | -0.00 | -0.01 |
-0.00 | 3.45 | 0.00 |
-0.01 | 0.00 | 3.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.79 | -0.00 | 2.08 |
-0.00 | 26.31 | -0.00 |
2.08 | -0.00 | 15.36 |
Polycrystalline dielectric constant
εpoly∞
3.50
|
Polycrystalline dielectric constant
εpoly
20.15
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba6Er2Ga4O15 (mp-555481) | 0.4318 | 0.000 | 4 |
Sr8Fe7CoO20 (mp-1076165) | 0.6792 | 0.730 | 4 |
SrCa3(Co2O5)2 (mp-1076675) | 0.6014 | 0.033 | 4 |
BaSr7(Fe2O5)4 (mp-1076090) | 0.6527 | 0.006 | 4 |
SrCaCo2O5 (mp-1099694) | 0.6445 | 0.029 | 4 |
Sr2Ca6Fe3(CoO4)5 (mp-1076198) | 0.6408 | 0.052 | 5 |
Sr3Ca5FeCo7O20 (mp-1076479) | 0.5994 | 0.037 | 5 |
Sr2Ca6Co7CuO20 (mp-1076470) | 0.6055 | 0.219 | 5 |
Sr4Ca4Fe3(CoO4)5 (mp-1076502) | 0.6434 | 0.046 | 5 |
Sr2Ca6FeCo7O20 (mp-1099653) | 0.6076 | 0.043 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Y_sv Al O |
Final Energy/Atom-7.2281 eV |
Corrected Energy-205.4635 eV
Uncorrected energy = -195.1585 eV
Composition-based energy adjustment (-0.687 eV/atom x 15.0 atoms) = -10.3050 eV
Corrected energy = -205.4635 eV
|
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)