Final Magnetic Moment0.018 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-0.062 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. |
Density10.87 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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 100.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.026 | 275.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.040 | 100.2 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 0.044 | 94.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.052 | 208.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.055 | 75.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.057 | 254.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.061 | 25.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.072 | 25.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.078 | 238.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.086 | 272.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.093 | 325.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.094 | 330.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.095 | 125.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.097 | 330.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.099 | 175.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.102 | 75.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.111 | 200.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.113 | 162.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.127 | 238.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.141 | 280.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.141 | 162.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.149 | 238.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.150 | 277.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.158 | 162.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.172 | 102.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.176 | 231.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.183 | 225.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.186 | 300.6 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 0.188 | 136.4 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.204 | 272.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.205 | 141.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.207 | 325.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.216 | 325.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.220 | 283.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.220 | 162.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.223 | 25.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.224 | 136.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.232 | 280.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.239 | 75.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.257 | 280.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.258 | 280.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.284 | 175.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.289 | 75.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.298 | 231.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.311 | 325.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.331 | 141.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.332 | 141.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.334 | 175.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.334 | 25.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
475 | 209 | 168 | 0 | 0 | 0 |
209 | 475 | 168 | 0 | 0 | 0 |
168 | 168 | 549 | 0 | 0 | 0 |
0 | 0 | 0 | 137 | 0 | 0 |
0 | 0 | 0 | 0 | 137 | 0 |
0 | 0 | 0 | 0 | 0 | 133 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -1 | -0.5 | 0 | 0 | 0 |
-1 | 2.7 | -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 | 7.5 |
Shear Modulus GV145 GPa |
Bulk Modulus KV288 GPa |
Shear Modulus GR143 GPa |
Bulk Modulus KR287 GPa |
Shear Modulus GVRH144 GPa |
Bulk Modulus KVRH288 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2617 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1684 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3927 | 0.193 | 4 |
Pm3Er (mp-977053) | 0.0124 | 0.023 | 2 |
Mg2Sn (mp-1094242) | 0.0107 | 0.129 | 2 |
SmGd3 (mp-1005761) | 0.0086 | 0.003 | 2 |
Ir3W (mp-30745) | 0.0093 | 0.000 | 2 |
MoIr3 (mp-11482) | 0.0126 | 0.000 | 2 |
Xe (mp-570510) | 0.0144 | 0.000 | 1 |
Gd (mp-155) | 0.0133 | 0.000 | 1 |
Li (mp-10173) | 0.0136 | 0.003 | 1 |
Gd (mp-910209) | 0.0138 | 0.000 | 1 |
Zr (mp-131) | 0.0134 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Tc_pv |
Final Energy/Atom-9.6100 eV |
Corrected Energy-76.8802 eV
-76.8802 eV = -76.8802 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)