Final Magnetic Moment0.002 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 / Atom0.026 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPm + Ho |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 80.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 215.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 105.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 189.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 275.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 152.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 34.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 152.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 126.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 149.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 267.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 287.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 189.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 267.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 263.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 218.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 80.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 147.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 263.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 152.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 109.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 291.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 114.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.0 |
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) | 0.2720 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1549 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3931 | 0.193 | 4 |
Sm3Er (mp-979614) | 0.0015 | 0.021 | 2 |
Sm3Y (mp-979234) | 0.0043 | 0.021 | 2 |
CeY3 (mp-1006351) | 0.0120 | 0.075 | 2 |
MoRu3 (mp-975834) | 0.0080 | 0.000 | 2 |
Tc3Os (mp-862779) | 0.0108 | 0.000 | 2 |
Tm (mp-1056924) | 0.0120 | 0.003 | 1 |
Be (mp-87) | 0.0108 | 0.000 | 1 |
Hf (mp-103) | 0.0119 | 0.000 | 1 |
Fe (mp-136) | 0.0050 | 0.097 | 1 |
Sc (mp-1057622) | 0.0026 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Ho_3 |
Final Energy/Atom-4.6408 eV |
Corrected Energy-9.2815 eV
-9.2815 eV = -9.2815 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)