Final Magnetic Moment9.090 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-3.243 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + YbTiO3 + CaO + CaTiO3 |
Band Gap0.428 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 203.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 145.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 243.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 81.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 258.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 162.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 243.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 243.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 86.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 162.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 258.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 162.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 258.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 320.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 162.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 243.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 162.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 119.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 258.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 165.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 162.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 349.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 145.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 115.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 231.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 231.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 145.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 233.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 87.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 320.5 |
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 |
---|---|---|---|
CaNiO3 (mvc-3998) | 0.1305 | 0.133 | 3 |
CaCoO3 (mvc-3994) | 0.1492 | 0.023 | 3 |
CaCrO3 (mp-24909) | 0.1572 | 0.056 | 3 |
CaCrO3 (mvc-11968) | 0.1539 | 0.056 | 3 |
YbFeO3 (mp-24951) | 0.1363 | 0.000 | 3 |
Ca2TiIrO6 (mvc-5618) | 0.1896 | 0.019 | 4 |
Ca2TiWO6 (mvc-5090) | 0.1969 | 0.081 | 4 |
Ca2TaCoO6 (mvc-4372) | 0.1921 | 0.080 | 4 |
Ca2TaVO6 (mvc-4357) | 0.1869 | 0.000 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.1943 | 0.004 | 4 |
NaCa9TaTi9O30 (mp-677027) | 0.2128 | 0.002 | 5 |
CaLaMgTaO6 (mp-684801) | 0.2192 | 0.000 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.1897 | 0.235 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2005 | 0.202 | 5 |
CaLaTiMnO6 (mvc-16554) | 0.2206 | 0.086 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Yb_2 Ti_pv Mn_pv O |
Final Energy/Atom-7.7039 eV |
Corrected Energy-329.6491 eV
Uncorrected energy = -308.1571 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Corrected energy = -329.6491 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)