Final Magnetic Moment0.980 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-3.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrLi2Ta2O7 + SrTa2O6 + Sr2Ta2O7 + SrF2 + Ta |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 149.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 348.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 348.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 348.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 99.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 248.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 348.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 348.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 248.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 348.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 348.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 348.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 348.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 348.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 149.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 348.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 348.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 198.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 298.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 49.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 248.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 298.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 298.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 298.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 348.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 149.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 348.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 198.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 198.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 149.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 298.4 |
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 |
---|---|---|---|
Cd2Ru2O7 (mp-505552) | 0.6383 | 0.000 | 3 |
Hg2Sb2O7 (mp-557697) | 0.6403 | 0.000 | 3 |
Ca2Ru2O7 (mp-554638) | 0.6397 | 0.000 | 3 |
Ca2Sb2O7 (mp-16280) | 0.6385 | 0.000 | 3 |
Cd2Sb2O7 (mp-16281) | 0.6307 | 0.009 | 3 |
Cu2Hg2SF6 (mp-6820) | 0.6391 | 0.000 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.6516 | 0.000 | 4 |
Na2FeNiF7 (mp-558817) | 0.6652 | 0.176 | 4 |
Ni2Hg2SF6 (mp-559259) | 0.6383 | 0.013 | 4 |
Na2FeNiF7 (mp-621502) | 0.6614 | 0.176 | 4 |
NaYb3Ti2(SbO7)2 (mp-695026) | 0.5478 | 0.074 | 5 |
NaCaNb2O6F (mp-42255) | 0.5594 | 0.005 | 5 |
KCaNb2O6F (mp-682067) | 0.4943 | 0.009 | 5 |
SrLiTa2O6F (mp-39387) | 0.4381 | 0.020 | 5 |
Ca2Nd2Nb3FeO14 (mp-40206) | 0.5579 | 0.111 | 5 |
NaYbTiNbO6F (mp-684861) | 0.5429 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.6554 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.5955 | 0.019 | 6 |
NaCeTiNbO6F (mp-43055) | 0.6382 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.6484 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Li_sv Ta_pv O F |
Final Energy/Atom-8.3752 eV |
Corrected Energy-192.6826 eV
-192.6826 eV = -184.2552 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)