Final Magnetic Moment0.006 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-0.696 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. |
Density16.28 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†
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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) | <0 0 1> | <0 0 1> | 25.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 70.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 141.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 209.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 193.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 169.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 193.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 141.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 241.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 193.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 314.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 246.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 105.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 167.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 209.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 167.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 147.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 317.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 265.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 102.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 25.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 196.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 246.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 251.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 317.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 141.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 265.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 265.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 72.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 265.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 289.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 128.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
263 | 134 | 122 | 0 | 0 | 0 |
134 | 263 | 122 | 0 | 0 | 0 |
122 | 122 | 316 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -2.2 | -1.3 | 0 | 0 | 0 |
-2.2 | 5.5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV73 GPa |
Bulk Modulus KV178 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH177 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0416 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0982 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0828 | 0.074 | 3 |
CeZn3Pd2 (mp-13118) | 0.0544 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0694 | 0.041 | 3 |
ThCo5 (mp-809) | 0.0078 | 0.010 | 2 |
ErNi5 (mp-990972) | 0.0077 | 0.000 | 2 |
HoNi5 (mp-1553) | 0.0022 | 0.000 | 2 |
LaPt5 (mp-1832) | 0.0046 | 0.000 | 2 |
SrAg5 (mp-2410) | 0.0078 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Pt |
Final Energy/Atom-6.5517 eV |
Corrected Energy-39.3102 eV
-39.3102 eV = -39.3102 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)