Final Magnetic Moment0.052 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-3.327 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density6.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbTaO3 + Ca2Ta2O7 |
Band Gap2.239 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 139.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 170.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 77.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 187.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 295.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 187.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 256.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 301.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 139.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 264.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 233.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 139.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 264.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 186.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 86.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 187.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 120.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 187.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 248.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 295.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 124.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 93.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 202.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 241.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ca_sv Ta_pv O |
Final Energy/Atom-8.5156 eV |
Corrected Energy-143.1192 eV
Uncorrected energy = -136.2492 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -143.1192 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)