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 OrderingNM |
Formation Energy / Atom-3.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Ta2O7 + SnO |
Band Gap2.873 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 335.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 236.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 223.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 111.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 335.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 335.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 111.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 335.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 335.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 261.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 298.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 223.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 186.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 261.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 298.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 335.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 335.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 298.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 298.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 261.1 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 118.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 335.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 335.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 111.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 298.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 186.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 186.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 74.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 335.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 261.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 261.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 74.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 118.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 298.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 118.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 261.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 298.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 335.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 186.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 261.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 236.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 261.1 |
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 |
---|---|---|---|
Na4Co2O5 (mp-778619) | 0.5355 | 0.236 | 3 |
Ag2Mo2O7 (mp-504777) | 0.4777 | 0.000 | 3 |
Li2AgF5 (mp-758134) | 0.4983 | 0.056 | 3 |
Na2TeO4 (mp-560613) | 0.5226 | 0.000 | 3 |
Hg2WO4 (mp-32542) | 0.5417 | 0.000 | 3 |
Li5V4O12F (mp-765236) | 0.4230 | 0.051 | 4 |
Ca2Nb2BiO8 (mvc-70) | 0.3116 | 0.167 | 4 |
Ca2Nb2SnO8 (mvc-81) | 0.2253 | 0.091 | 4 |
Ca2TaNb2O8 (mvc-85) | 0.4620 | 0.218 | 4 |
Ca2Ta2FeO8 (mvc-2827) | 0.4471 | 0.070 | 4 |
Li4MnV(WO6)2 (mp-761440) | 0.4991 | 0.049 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.5609 | 0.075 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.5830 | 0.056 | 5 |
LaTaZnCrO6 (mvc-9887) | 0.5913 | 0.267 | 5 |
Li4CrFe(WO6)2 (mp-770069) | 0.6229 | 0.174 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Sn_d O |
Final Energy/Atom-8.1628 eV |
Corrected Energy-223.2237 eV
Uncorrected energy = -212.2317 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -223.2237 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)