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-0.104 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. |
Density10.76 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.010 | 274.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.010 | 100.4 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.021 | 210.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.036 | 283.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.036 | 163.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.041 | 163.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.051 | 280.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.053 | 125.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.057 | 75.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.059 | 276.2 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.065 | 333.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 0.066 | 137.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.078 | 175.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.083 | 100.4 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.092 | 163.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.104 | 75.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.107 | 256.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.112 | 202.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.112 | 25.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.117 | 239.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.126 | 25.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.142 | 163.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.145 | 25.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.153 | 326.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.154 | 186.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.158 | 75.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.168 | 333.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.170 | 161.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.183 | 161.7 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.195 | 239.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.199 | 75.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.215 | 121.3 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 0.217 | 95.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.219 | 242.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.223 | 140.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.231 | 142.8 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.234 | 242.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.234 | 80.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.236 | 175.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.237 | 25.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.239 | 326.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.240 | 142.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.248 | 326.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.254 | 256.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.266 | 301.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.270 | 121.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.290 | 283.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.291 | 140.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.298 | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.316 | 93.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
482 | 192 | 162 | 0 | 0 | 0 |
192 | 482 | 162 | 0 | 0 | 0 |
162 | 162 | 556 | 0 | 0 | 0 |
0 | 0 | 0 | 138 | 0 | 0 |
0 | 0 | 0 | 0 | 138 | 0 |
0 | 0 | 0 | 0 | 0 | 145 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.9 | -0.5 | 0 | 0 | 0 |
-0.9 | 2.6 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 7.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.3 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV151 GPa |
Bulk Modulus KV284 GPa |
Shear Modulus GR149 GPa |
Bulk Modulus KR283 GPa |
Shear Modulus GVRH150 GPa |
Bulk Modulus KVRH284 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2645 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1909 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4021 | 0.193 | 4 |
AsAu3 (mp-984353) | 0.0092 | 0.151 | 2 |
Ac3Yb (mp-972002) | 0.0020 | 0.056 | 2 |
Ni3As (mp-976930) | 0.0076 | 0.081 | 2 |
CoRe3 (mp-865960) | 0.0072 | 0.000 | 2 |
MgGa2 (mp-1094629) | 0.0063 | 0.051 | 2 |
Eu (mp-21462) | 0.0066 | 0.046 | 1 |
Co (mp-987206) | 0.0117 | 0.000 | 1 |
Co (mp-54) | 0.0098 | 0.000 | 1 |
Na (mp-10172) | 0.0107 | 0.000 | 1 |
Cs (mp-11832) | 0.0108 | 0.035 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Ni_pv |
Final Energy/Atom-9.3199 eV |
Corrected Energy-74.5593 eV
-74.5593 eV = -74.5593 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)