Final Magnetic Moment1.322 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-0.261 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. |
Density8.51 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*
|
SubclassificationESFD†
|
Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 295.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 174.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 120.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 145.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 78.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 170.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 157.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 157.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 272.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 157.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 203.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 272.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 214.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 238.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 290.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 275.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 161.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 157.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 272.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 120.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 236.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 348.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 145.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 203.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 290.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 272.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 129 | 94 | 0 | 0 | -1 |
129 | 233 | 94 | 0 | 0 | -1 |
94 | 94 | 262 | 0 | 0 | -3 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
-1 | -1 | -3 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -3.1 | -1.2 | 0 | 0 | 0 |
-3.1 | 6.5 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 4.7 | 0 | 0 | 0.2 |
0 | 0 | 0 | 15.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.8 | 0 |
0 | 0 | 0.2 | 0 | 0 | 19.3 |
Shear Modulus GV63 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR151 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0773 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0206 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0689 | 0.080 | 3 |
UGa3Pd2 (mp-20899) | 0.0503 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.0586 | 0.000 | 3 |
CeZn5 (mp-394) | 0.0088 | 0.014 | 2 |
DyZn5 (mp-30627) | 0.0099 | 0.011 | 2 |
SmZn5 (mp-567406) | 0.0027 | 0.003 | 2 |
LaNi5 (mp-2317) | 0.0031 | 0.000 | 2 |
ThFe5 (mp-2689) | 0.0040 | 0.188 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Ni_pv |
Final Energy/Atom-5.8746 eV |
Corrected Energy-35.2474 eV
-35.2474 eV = -35.2474 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)