Final Magnetic Moment14.990 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-2.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeBO3 + Tb(BO2)3 + Fe2O3 |
Band Gap2.332 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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 294.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 294.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 294.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 294.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 221.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 294.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 147.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 221.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 294.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 221.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 147.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 255.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 240.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 127.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 240.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 221.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 80.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 127.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 127.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 294.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 221.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 255.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 127.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 294.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 221.1 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 255.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 255.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 294.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 294.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 127.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 240.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 294.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 221.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 73.7 |
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 |
---|---|---|---|
LuBO3 (mp-760461) | 0.5002 | 0.029 | 3 |
BiBO3 (mp-31250) | 0.5889 | 0.000 | 3 |
CaCO3 (mp-561412) | 0.5919 | 0.007 | 3 |
Co(NO3)2 (mp-542071) | 0.5804 | 0.000 | 3 |
MnCO3 (mp-1078473) | 0.5817 | 0.030 | 3 |
PrSc3(BO3)4 (mp-18677) | 0.3024 | 0.000 | 4 |
GdFe3(BO3)4 (mp-705265) | 0.2635 | 0.009 | 4 |
LaSc3(BO3)4 (mp-554815) | 0.2973 | 0.000 | 4 |
GdFe3(BO3)4 (mp-585750) | 0.2694 | 0.009 | 4 |
LaSc3(BO3)4 (mp-6217) | 0.2969 | 0.000 | 4 |
LiCrCO3F2 (mp-767637) | 0.6968 | 0.149 | 5 |
Sr6YSc(BO3)6 (mp-18043) | 0.6354 | 0.000 | 5 |
KAlH2CO5 (mp-644285) | 0.6789 | 0.000 | 5 |
SiH12C2(NF)6 (mp-697253) | 0.5811 | 0.000 | 5 |
TiH12C2(NF)6 (mp-696940) | 0.5885 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Tb_3 Fe_pv B O |
Final Energy/Atom-7.6362 eV |
Corrected Energy-508.0527 eV
-508.0527 eV = -458.1732 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 24.5970 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)