Final Magnetic Moment0.001 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-0.926 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. |
Density12.99 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 26.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 220.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 78.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 26.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 308.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 220.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 88.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 229.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 153.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 152.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 286.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 153.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 44.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 161.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 132.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 229.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 182.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 338.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 229.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 307.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 338.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 264.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 305.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 78.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 176.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 234.0 |
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 |
---|---|---|---|
YBPt2 (mp-5971) | 0.0666 | 0.000 | 3 |
LaBPt2 (mp-31052) | 0.0937 | 0.000 | 3 |
CeBPt2 (mp-10468) | 0.1201 | 0.016 | 3 |
LuBPt2 (mp-1095320) | 0.0939 | 0.000 | 3 |
YbBPt2 (mp-1095422) | 0.4768 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 B Pt |
Final Energy/Atom-6.8238 eV |
Corrected Energy-81.8859 eV
-81.8859 eV = -81.8859 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)