Final Magnetic Moment0.000 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-2.744 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.349 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.005 | 148.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.010 | 236.8 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 0.012 | 260.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.014 | 260.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.016 | 228.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.022 | 225.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.023 | 358.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.027 | 169.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.029 | 65.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.030 | 260.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.034 | 338.5 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.034 | 148.3 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.037 | 295.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.038 | 65.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.040 | 32.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.044 | 225.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 0> | 0.045 | 195.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.047 | 195.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.048 | 225.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.050 | 195.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.050 | 260.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.051 | 282.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.051 | 295.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.053 | 177.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.054 | 228.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.055 | 228.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.055 | 97.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.057 | 295.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.059 | 260.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.061 | 338.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.061 | 225.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.062 | 247.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.063 | 260.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.066 | 118.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.067 | 247.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.067 | 225.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.068 | 236.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.068 | 260.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.068 | 195.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.071 | 162.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.074 | 247.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.078 | 169.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.080 | 195.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.081 | 195.4 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.081 | 260.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.084 | 169.2 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.090 | 282.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.091 | 195.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.093 | 247.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.097 | 282.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 18 | 31 | 0 | 0 | 0 |
18 | 47 | 31 | 0 | 0 | 0 |
31 | 31 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31 | -3.2 | -12.8 | 0 | 0 | 0 |
-3.2 | 31 | -12.8 | 0 | 0 | 0 |
-12.8 | -12.8 | 26.8 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 68.4 |
Shear Modulus GV18 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cl |
Final Energy/Atom-4.8792 eV |
Corrected Energy-39.0339 eV
-39.0339 eV = -39.0339 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)