Final Magnetic Moment1.868 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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> | <0 0 1> | 80.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 138.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 303.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 262.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 131.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 262.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 98.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 276.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 265.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 260.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 132.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 248.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 262.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 248.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 303.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 276.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 193.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 131.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 276.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 265.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 98.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 65.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 115.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 94.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 262.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 98.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 260.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 189.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 132.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 227.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 227.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 60.2 |
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 |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0636 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0618 | 0.074 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0874 | 0.037 | 3 |
CeZn3Pd2 (mp-13118) | 0.0325 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0914 | 0.041 | 3 |
NpNi5 (mp-1025137) | 0.0050 | 0.000 | 2 |
TmNi5 (mp-11526) | 0.0031 | 0.000 | 2 |
ThIr5 (mp-312) | 0.0033 | 0.000 | 2 |
SrPd5 (mp-1260) | 0.0046 | 0.000 | 2 |
NdPt5 (mp-2359) | 0.0013 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ni_pv |
Final Energy/Atom-5.3261 eV |
Corrected Energy-31.9564 eV
-31.9564 eV = -31.9564 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)