Final Magnetic Moment0.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.397 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.397 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. |
Density8.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | -0.303 | 321.0 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | -0.140 | 214.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | -0.074 | 267.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | -0.048 | 160.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | -0.046 | 267.5 |
C (mp-66) | <1 0 0> | <0 0 1> | -0.034 | 321.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | -0.027 | 214.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | -0.020 | 267.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | -0.015 | 267.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | -0.010 | 267.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | -0.006 | 160.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.003 | 93.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.005 | 279.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.008 | 160.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 131.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.009 | 160.5 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.010 | 279.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.010 | 186.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.012 | 214.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.019 | 152.3 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.019 | 186.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.025 | 160.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.031 | 263.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.039 | 214.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.043 | 279.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.043 | 267.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.050 | 263.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.052 | 304.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.053 | 279.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.054 | 263.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.056 | 186.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.081 | 160.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.093 | 152.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.094 | 214.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.101 | 304.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.102 | 214.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.114 | 279.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.115 | 304.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.117 | 160.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.131 | 279.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.133 | 263.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.142 | 142.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.145 | 186.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.151 | 214.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.161 | 214.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.161 | 279.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.163 | 214.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.172 | 279.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.178 | 160.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.180 | 53.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
215 | 242 | 131 | 0 | 0 | 0 |
242 | 215 | 131 | 0 | 0 | 0 |
131 | 131 | 354 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | -14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-17 | 19.8 | -1 | 0 | 0 | 0 |
19.8 | -17 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 17.8 | 0 |
0 | 0 | 0 | 0 | 0 | -73.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV199 GPa |
Shear Modulus GR-49 GPa |
Bulk Modulus KR199 GPa |
Shear Modulus GVRH-5 GPa |
Bulk Modulus KVRH199 GPa |
Elastic Anisotropy-8.93 |
Poisson's Ratio0.51 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Cu8 (mp-7353) | 0.7478 | 0.000 | 2 |
Ag2Hg3 (mp-770023) | 0.7478 | 0.082 | 2 |
Mg7Si4 (mp-1074798) | 0.7033 | 0.220 | 2 |
Mg7Si4 (mp-1074815) | 0.7389 | 0.294 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co |
Final Energy/Atom-6.7113 eV |
Corrected Energy-308.7191 eV
-308.7191 eV = -308.7191 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)