Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.645 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. |
Density5.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.292 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 61.5 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 307.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 132.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 132.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 221.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 227.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 128.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 264.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 132.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 340.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 177.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 88.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 213.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 137.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 61.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 137.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 128.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 185.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 171.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 213.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 132.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 247.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 307.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 171.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 215.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 247.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 154.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 171.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 213.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.3 |
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 |
---|---|---|---|
SrBiO3 (mp-29164) | 0.1631 | 0.000 | 3 |
NdVO3 (mp-556421) | 0.2261 | 0.036 | 3 |
CaMoO3 (mvc-16572) | 0.1862 | 0.134 | 3 |
NdMnO3 (mp-565535) | 0.1950 | 0.287 | 3 |
NaCuF3 (mp-505085) | 0.1881 | 0.019 | 3 |
LiLa2SbO6 (mp-6674) | 0.0907 | 0.003 | 4 |
Ca2MgWO6 (mp-19324) | 0.0908 | 0.000 | 4 |
Ca2NiIrO6 (mvc-5855) | 0.0997 | 0.063 | 4 |
LiLa2OsO6 (mp-12451) | 0.1144 | 0.000 | 4 |
Ca2NiWO6 (mp-19114) | 0.0643 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7148 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6615 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7204 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.7239 | 0.000 | 2 |
CaLaMnMoO6 (mp-705412) | 0.1942 | 0.056 | 5 |
CaLaMgTaO6 (mp-684801) | 0.2042 | 0.000 | 5 |
LiLaNdSbO6 (mp-776091) | 0.1123 | 0.006 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1443 | 0.000 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1617 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Co W_pv O |
Final Energy/Atom-6.9762 eV |
Corrected Energy-159.9197 eV
Uncorrected energy = -139.5237 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -159.9197 eV
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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)