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-0.125 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. |
Density7.78 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 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 138.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 127.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 186.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 231.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 231.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 284.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 293.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 232.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 323.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 213.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 138.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 341.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 106.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 323.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 106.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 213.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 240.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 299.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 284.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 166.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 184.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 53.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 320.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 284.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 293.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 232.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 298.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 213.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 133.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 231.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 133.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 293.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 284.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 213.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 213.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 186.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 186.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 73 | 57 | 0 | 0 | 0 |
73 | 93 | 57 | 0 | 0 | 0 |
57 | 57 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.8 | -21.8 | -3 | 0 | 0 | 0 |
-21.8 | 29.8 | -3 | 0 | 0 | 0 |
-3 | -3 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 27.7 | 0 | 0 |
0 | 0 | 0 | 0 | 27.7 | 0 |
0 | 0 | 0 | 0 | 0 | 103.3 |
Shear Modulus GV27 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy2.65 |
Poisson's Ratio0.37 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Cu_pv |
Final Energy/Atom-4.3875 eV |
Corrected Energy-35.1003 eV
-35.1003 eV = -35.1003 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)