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-3.755 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaO + Tb2O3 |
Band Gap4.032 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 283.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 283.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 283.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 283.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 163.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 163.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 283.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 163.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 283.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 189.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 163.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 283.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 94.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 189.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 283.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 189.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 189.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 163.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 133.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 189.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 189.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 133.7 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 283.7 |
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 |
---|---|---|---|
Ca(AgO2)2 (mvc-4692) | 0.0452 | 0.281 | 3 |
CaGd2O4 (mp-752679) | 0.0415 | 0.058 | 3 |
LiZr2O4 (mp-772214) | 0.0449 | 0.099 | 3 |
CaY2O4 (mp-753815) | 0.0103 | 0.040 | 3 |
Cr2FeO4 (mp-24900) | 0.0460 | 0.002 | 3 |
Li2CoNi3O8 (mp-761777) | 0.0582 | 0.014 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0394 | 0.079 | 4 |
Li2NbCr3O8 (mp-774088) | 0.0729 | 0.015 | 4 |
Li2Ti3CrO8 (mp-771759) | 0.0522 | 0.003 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0735 | 0.279 | 4 |
Co3O4 (mp-559191) | 0.1377 | 0.000 | 2 |
In3S4 (mp-556597) | 0.1466 | 0.048 | 2 |
Co3O4 (mp-18748) | 0.0810 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.1679 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2031 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4015 | 0.131 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4099 | 0.081 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3750 | 0.021 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3777 | 0.072 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4027 | 0.042 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ca_sv O |
Final Energy/Atom-7.7861 eV |
Corrected Energy-114.6234 eV
-114.6234 eV = -109.0051 eV (uncorrected energy) - 5.6183 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)