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-0.061 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. |
Density11.51 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 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%)
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 0> | <1 0 1> | 71.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 131.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 120.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 168.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 246.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 289.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 292.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 192.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 168.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 148.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 250.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 142.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 292.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 292.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 250.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 342.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 321.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 342.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 265.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 208.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 217.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
484 | 209 | 175 | 0 | 0 | 0 |
209 | 484 | 175 | 0 | 0 | 0 |
175 | 175 | 491 | 0 | 0 | 0 |
0 | 0 | 0 | 168 | 0 | 0 |
0 | 0 | 0 | 0 | 168 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.9 | -0.6 | 0 | 0 | 0 |
-0.9 | 2.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV155 GPa |
Bulk Modulus KV286 GPa |
Shear Modulus GR153 GPa |
Bulk Modulus KR286 GPa |
Shear Modulus GVRH154 GPa |
Bulk Modulus KVRH286 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2699 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1563 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3926 | 0.193 | 4 |
Sm3Ho (mp-979899) | 0.0056 | 0.021 | 2 |
Sm3Er (mp-979614) | 0.0068 | 0.021 | 2 |
Sm3Y (mp-979234) | 0.0047 | 0.021 | 2 |
PmHo (mp-973796) | 0.0080 | 0.026 | 2 |
Ru3W (mp-862655) | 0.0079 | 0.000 | 2 |
Tm (mp-1056924) | 0.0051 | 0.003 | 1 |
Dy (mp-1057889) | 0.0098 | 0.019 | 1 |
Ti (mp-46) | 0.0055 | 0.004 | 1 |
Hf (mp-103) | 0.0051 | 0.000 | 1 |
Sc (mp-1057622) | 0.0058 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Ru_pv |
Final Energy/Atom-9.7283 eV |
Corrected Energy-77.8264 eV
-77.8264 eV = -77.8264 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)