Final Magnetic Moment0.034 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-0.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb2Al + TbAl |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 279.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 252.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 274.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 93.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 315.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 315.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 274.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 315.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 93.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 93.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 252.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 274.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 68.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 267.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 267.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 279.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 267.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 126.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 189.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 279.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 93.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 186.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 126.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 252.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 93.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 186.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 279.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 279.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 274.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 178.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 252.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 252.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 205.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 274.3 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 279.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 274.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 126.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 68.6 |
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 |
---|---|---|---|
Ti2InNi2 (mp-20339) | 0.6002 | 0.000 | 3 |
Zr2InPd2 (mp-608402) | 0.5264 | 0.135 | 3 |
Zr2Ni2Sn (mp-510040) | 0.6235 | 0.017 | 3 |
Hf2Ni2Sn (mp-510041) | 0.6331 | 0.011 | 3 |
Tm3Al2 (mp-982635) | 0.0855 | 0.000 | 2 |
Er3Al2 (mp-31181) | 0.0868 | 0.014 | 2 |
Lu3Al2 (mp-16508) | 0.0790 | 0.000 | 2 |
Y3Al2 (mp-16723) | 0.1208 | 0.004 | 2 |
Dy3Al2 (mp-571624) | 0.0603 | 0.019 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Al |
Final Energy/Atom-4.5933 eV |
Corrected Energy-91.8665 eV
-91.8665 eV = -91.8665 eV (uncorrected energy)
|
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)