Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-3.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2TaCrO6 |
Band Gap2.852 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 53.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 183.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 244.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 209.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 335.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 213.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 244.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 30.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 42.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 43.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 61.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 68.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 306.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 91.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 43.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 298.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 267.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 219.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 91.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 219.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 335.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 274.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 137.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 209.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 152.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 262.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 262.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 175.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 183.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 170.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 170.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 152.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 335.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 122.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 213.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 335.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 274.7 |
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 |
---|---|---|---|
YAlO3 (mp-3792) | 0.1729 | 0.019 | 3 |
DyAlO3 (mp-756630) | 0.1721 | 0.013 | 3 |
YbTiO3 (mp-754225) | 0.1643 | 0.000 | 3 |
HoAlO3 (mp-4891) | 0.1637 | 0.016 | 3 |
NdCrO3 (mp-601794) | 0.1712 | 0.000 | 3 |
Ca2TaNiO6 (mvc-4380) | 0.1319 | 0.086 | 4 |
Ca2TaFeO6 (mvc-4371) | 0.1078 | 0.005 | 4 |
Ca2TaVO6 (mvc-4357) | 0.1609 | 0.000 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.1024 | 0.004 | 4 |
Ca2CrSbO6 (mvc-4105) | 0.1294 | 0.026 | 4 |
Al2O3 (mp-642363) | 0.6874 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6769 | 0.030 | 2 |
Fe2O3 (mp-1078361) | 0.7474 | 0.704 | 2 |
Mn3O4 (mp-715570) | 0.7415 | 0.053 | 2 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.2478 | 0.008 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2686 | 0.206 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2820 | 0.014 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2825 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2956 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Cr_pv O |
Final Energy/Atom-8.1199 eV |
Corrected Energy-349.7048 eV
-349.7048 eV = -324.7979 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)