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-0.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.290 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. |
Density13.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + W |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 264.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 163.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 162.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 245.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 234.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 66.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 132.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 182.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 196.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 236.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 163.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 243.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 163.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 162.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 268.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 283.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 318.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 234.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 81.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 101.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 155.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 222 | 240 | 0 | 0 | 0 |
222 | 348 | 240 | 0 | 0 | 0 |
240 | 240 | 610 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -2.6 | -1 | 0 | 0 | 0 |
-2.6 | 5.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.9 | 0 |
0 | 0 | 0 | 0 | 0 | 15.8 |
Shear Modulus GV75 GPa |
Bulk Modulus KV301 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR280 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH291 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.39 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-10.7158 eV |
Corrected Energy-42.8631 eV
-42.8631 eV = -42.8631 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)