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-1.853 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.014 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 99.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 99.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 298.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 298.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 99.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 99.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.000 | 320.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.001 | 298.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.002 | 280.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.002 | 107.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.002 | 298.0 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.003 | 208.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.003 | 99.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 298.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.003 | 298.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.004 | 120.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.004 | 240.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.005 | 298.0 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.005 | 107.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.006 | 298.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.007 | 298.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.007 | 298.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.007 | 208.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.007 | 99.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.008 | 280.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.008 | 198.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.009 | 280.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.010 | 320.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.010 | 320.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.013 | 280.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.013 | 280.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.014 | 280.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.015 | 298.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.017 | 200.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.018 | 242.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.019 | 277.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.020 | 320.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.020 | 277.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.020 | 277.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.020 | 200.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.021 | 160.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.024 | 280.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.024 | 280.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.026 | 320.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.029 | 320.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.032 | 320.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.035 | 160.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.037 | 280.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.041 | 160.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.042 | 320.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 0 | 0 | 0 | 0 | 0 |
0 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1620.7 | -491.3 | -6.5 | 0 | 0 | 0 |
-491.3 | 1620.7 | -6.5 | 0 | 0 | 0 |
-6.5 | -6.5 | 17.1 | 0 | 0 | 0 |
0 | 0 | 0 | 2870 | 0 | 0 |
0 | 0 | 0 | 0 | 2870 | 0 |
0 | 0 | 0 | 0 | 0 | 4224 |
Shear Modulus GV4 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy71.42 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Br |
Final Energy/Atom-4.2321 eV |
Corrected Energy-33.8565 eV
-33.8565 eV = -33.8565 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)