Final Magnetic Moment0.015 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-0.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb2Al3Si2 + Si + Al |
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 MauguinP3m1 [164] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 107.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 194.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 192.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 184.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 144.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 333.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 307.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 222.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 285.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 253.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 230.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 230.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 138.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 240.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 222.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 222.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 307.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 348.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 348.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 144.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 360.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 31.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 348.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 194.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 322.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 253.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 153.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 252.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 230.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 222.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tb(AlGe)2 (mp-7157) | 0.0451 | 0.000 | 3 |
Gd(AlSi)2 (mp-8651) | 0.0539 | 0.000 | 3 |
Dy(AlSi)2 (mp-7121) | 0.0163 | 0.009 | 3 |
Y(AlGe)2 (mp-10521) | 0.0596 | 0.021 | 3 |
Y(AlSi)2 (mp-10435) | 0.0168 | 0.008 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.6564 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.6749 | 0.262 | 4 |
Pm2O3 (mp-547622) | 0.2736 | 0.035 | 2 |
Pr2O3 (mp-2063) | 0.2647 | 0.026 | 2 |
La2O3 (mp-1968) | 0.2760 | 0.024 | 2 |
Nd2O3 (mp-2763) | 0.2707 | 0.030 | 2 |
Ac2O3 (mp-11107) | 0.2638 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Al Si |
Final Energy/Atom-4.9758 eV |
Corrected Energy-24.7370 eV
Uncorrected energy = -24.8790 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -24.7370 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)