Final Magnetic Moment0.008 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-0.694 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. |
Density16.40 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 ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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> | 25.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 70.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 127.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 208.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 192.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 168.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 192.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 140.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 140.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 313.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 102.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 245.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 292.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 351.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 250.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 175.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 120.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 331.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.0 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 334.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 316.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 316.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 334.1 |
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) | 0.0637 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0616 | 0.074 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0872 | 0.037 | 3 |
CeZn3Pd2 (mp-13118) | 0.0324 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0915 | 0.041 | 3 |
NpNi5 (mp-1025137) | 0.0048 | 0.000 | 2 |
TmNi5 (mp-11526) | 0.0028 | 0.000 | 2 |
ThIr5 (mp-312) | 0.0031 | 0.000 | 2 |
SrPd5 (mp-1260) | 0.0048 | 0.000 | 2 |
YbNi5 (mp-2645) | 0.0013 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Pt |
Final Energy/Atom-6.5474 eV |
Corrected Energy-39.2845 eV
-39.2845 eV = -39.2845 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)