Final Magnetic Moment0.010 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-0.431 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. |
Density9.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbNi |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | 205.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 68.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 342.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 342.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 297.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 232.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 91.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 88.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 265.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 265.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 68.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 205.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 68.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 265.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 228.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 365.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 114.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 365.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 91.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 251.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 205.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 205.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 68.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 265.3 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 114.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 137.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 68.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 251.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 320.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 205.7 |
SiC (mp-7631) | <0 0 1> | <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 |
---|---|---|---|
Hf2Nb3Ge4 (mp-672696) | 0.5978 | 0.000 | 3 |
Sc2V3Ge4 (mp-21719) | 0.6739 | 0.000 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.6628 | 0.082 | 3 |
Ba2PtAu (mp-675690) | 0.2442 | 0.003 | 3 |
Hf4NbGe4 (mp-571038) | 0.6537 | 0.021 | 3 |
SrCa2In2Ge (mp-619206) | 0.6139 | 0.106 | 4 |
SrAu (mp-30420) | 0.1715 | 0.000 | 2 |
CaAg (mp-538) | 0.2598 | 0.000 | 2 |
BaAu (mp-570775) | 0.2486 | 0.000 | 2 |
YCu (mp-1080443) | 0.2600 | 0.000 | 2 |
TbNi (mp-31139) | 0.2359 | 0.000 | 2 |
Si (mp-1001113) | 0.6983 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ni_pv |
Final Energy/Atom-5.6382 eV |
Corrected Energy-135.3163 eV
-135.3163 eV = -135.3163 eV (uncorrected energy)
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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)