Final Magnetic Moment1.000 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-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaWO4 + Ca3WO6 + IrO2 + Ir |
Band Gap1.128 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) | <0 0 1> | <0 0 1> | 154.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 340.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 89.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 214.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 137.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 61.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 214.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 134.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 309.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 171.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 54.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 216.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 214.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 61.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 69.0 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 309.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 134.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 128.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 44.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 223.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 261.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 227.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 223.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 206.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 134.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 223.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 340.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 268.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 278.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 247.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 137.9 |
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) | 0.2274 | 0.000 | 3 |
CaMoO3 (mvc-16572) | 0.1963 | 0.010 | 3 |
NdMnO3 (mp-565535) | 0.2379 | 0.000 | 3 |
NaCuF3 (mp-505085) | 0.1564 | 0.007 | 3 |
NdVO3 (mp-615578) | 0.2176 | 0.000 | 3 |
Ca2NiWO6 (mvc-11621) | 0.1924 | 0.000 | 4 |
Ca2CoIrO6 (mvc-5820) | 0.2013 | 0.000 | 4 |
Ca2NiIrO6 (mvc-5855) | 0.1978 | 0.000 | 4 |
Ca2NiWO6 (mp-19114) | 0.2021 | 0.000 | 4 |
Ca2CoWO6 (mp-19161) | 0.1854 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6682 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6544 | 0.038 | 2 |
Fe2O3 (mp-777192) | 0.7051 | 0.123 | 2 |
Al2O3 (mp-642363) | 0.6288 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.6732 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.1832 | 0.006 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.2305 | 0.001 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.2381 | 0.000 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2526 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2198 | 0.135 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ir W_pv O |
Final Energy/Atom-7.0853 eV |
Corrected Energy-158.8362 eV
-158.8362 eV = -141.7068 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 8.4275 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)