Final Magnetic Moment0.011 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density7.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb + Zr |
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 |
sign indicates spin ↑ ↓
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 0> | 203.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 210.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 130.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 55.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 167.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 129.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 234.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 231.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 231.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 134.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 55.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 92.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 255.8 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 234.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 32.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 287.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 127.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 159.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 223.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 231.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 130.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 166.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 310.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 84.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 50.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.9 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3951 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3568 | 0.057 | 4 |
CeLu3 (mp-1006323) | 0.0269 | 0.064 | 2 |
Ir3W (mp-30745) | 0.0034 | 0.000 | 2 |
SmGd3 (mp-1005761) | 0.0041 | 0.021 | 2 |
MoIr3 (mp-11482) | 0.0096 | 0.000 | 2 |
HfZr (mp-983459) | 0.0063 | 0.000 | 2 |
LiCa6Ge (mp-12609) | 0.3596 | 0.184 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3883 | 0.000 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.4187 | 0.029 | 3 |
GaCo2Ni (mp-1018060) | 0.2983 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2976 | 0.035 | 3 |
Tc (mp-113) | 0.0249 | 0.000 | 1 |
Xe (mp-570510) | 0.0109 | 0.000 | 1 |
Zr (mp-131) | 0.0050 | 0.000 | 1 |
Li (mp-10173) | 0.0131 | 0.003 | 1 |
Gd (mp-155) | 0.0034 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points244 |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Zr_sv |
Final Energy/Atom-6.4701 eV |
Corrected Energy-12.9403 eV
-12.9403 eV = -12.9403 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)