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 / Atom0.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc + Tb |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 108.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 294.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 132.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 56.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 324.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 137.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 151.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 130.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 206.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 151.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 132.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 173.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 94.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 281.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 324.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 324.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 163.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 137.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 86.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 281.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 190.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 163.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 34 | 23 | 0 | 0 | 0 |
34 | 89 | 23 | 0 | 0 | 0 |
23 | 23 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.8 | -4.6 | -2.8 | 0 | 0 | 0 |
-4.6 | 13.8 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 36.7 | 0 | 0 |
0 | 0 | 0 | 0 | 36.7 | 0 |
0 | 0 | 0 | 0 | 0 | 36.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3236 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1606 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4023 | 0.193 | 4 |
Ho3Tm (mp-982619) | 0.0243 | 0.011 | 2 |
FeRe (mp-973534) | 0.0235 | 0.105 | 2 |
Tm3Lu (mp-972416) | 0.0299 | 0.004 | 2 |
Ho3Lu (mp-973689) | 0.0353 | 0.008 | 2 |
MgGa5 (mp-1094618) | 0.0357 | 0.082 | 2 |
Er (mp-99) | 0.0022 | 0.010 | 1 |
Dy (mp-88) | 0.0125 | 0.019 | 1 |
Y (mp-112) | 0.0125 | 0.003 | 1 |
Ho (mp-144) | 0.0022 | 0.014 | 1 |
Tm (mp-143) | 0.0082 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Sc_sv |
Final Energy/Atom-5.4261 eV |
Corrected Energy-10.8523 eV
-10.8523 eV = -10.8523 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)