Final Magnetic Moment0.039 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-2.778 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density5.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Ta2O7 + Ca4Ta2O9 + Ca(CuO2)2 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 84.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 210.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 126.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 262.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 209.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 219.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 58.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 126.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 249.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 155.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 84.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 295.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 84.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 218.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 292.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 168.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 126.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 262.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 189.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 63.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 292.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 168.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 189.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 311.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 249.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 281.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 218.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 189.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 322.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 157.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 263.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 280.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 269.1 |
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 |
---|---|---|---|
Ca3W2O7 (mvc-3726) | 0.3570 | 0.150 | 3 |
Ca3Mo2O7 (mvc-3696) | 0.3504 | 0.134 | 3 |
PrHfO3 (mp-755462) | 0.3445 | 0.135 | 3 |
CaMoO3 (mvc-16572) | 0.3378 | 0.142 | 3 |
NdMnO3 (mp-565535) | 0.3594 | 0.000 | 3 |
Ca2TaNiO6 (mvc-4380) | 0.2391 | 0.086 | 4 |
Ca2TaMoO6 (mvc-4373) | 0.2684 | 0.057 | 4 |
Ca2TaFeO6 (mvc-4371) | 0.2626 | 0.005 | 4 |
Ca2NiSbO6 (mvc-4123) | 0.2474 | 0.081 | 4 |
Ca2TaMnO6 (mvc-16543) | 0.0683 | 0.009 | 4 |
Cr3C2 (mp-570112) | 0.7298 | 0.030 | 2 |
Ca5Y3Ti5Mn3O24 (mp-743716) | 0.3653 | 0.156 | 5 |
Ca5Ho3Ti5Mn3O24 (mp-743699) | 0.3428 | 0.153 | 5 |
Ca5Dy3Ti5Mn3O24 (mp-743698) | 0.3635 | 0.020 | 5 |
Mg11AlFeSi11O36 (mp-743592) | 0.3615 | 0.225 | 5 |
Ca16Zr9Ta7N7O41 (mp-677269) | 0.3338 | 0.046 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Cu_pv O |
Final Energy/Atom-7.3218 eV |
Corrected Energy-154.8639 eV
-154.8639 eV = -146.4364 eV (uncorrected energy) - 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)