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 / Atom0.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density10.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + N2 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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] |
---|---|---|---|---|
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 172.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.002 | 89.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.011 | 62.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.017 | 172.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.031 | 89.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.038 | 214.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.040 | 172.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.041 | 165.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 0.046 | 234.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.051 | 234.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.053 | 171.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.055 | 89.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.061 | 121.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.069 | 158.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.071 | 297.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.073 | 221.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.082 | 241.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 1> | 0.084 | 151.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.087 | 62.2 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.091 | 171.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.098 | 121.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.105 | 131.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.109 | 110.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 0.118 | 125.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.133 | 89.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.135 | 89.8 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.151 | 138.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.151 | 186.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.153 | 234.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.155 | 89.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.161 | 214.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.175 | 110.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.187 | 218.6 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.193 | 218.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.193 | 221.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.194 | 241.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.194 | 117.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.198 | 27.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.199 | 276.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.201 | 186.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.204 | 125.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.204 | 24.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.207 | 218.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.207 | 20.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.210 | 103.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.221 | 89.8 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.224 | 171.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.228 | 27.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.230 | 218.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.232 | 315.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
279 | 94 | 21 | 0 | 0 | 0 |
94 | 279 | 21 | 0 | 0 | 0 |
21 | 21 | 1425 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.4 | -0.0 | -0.0 | 0.0 | -0.0 |
-1.4 | 4.1 | -0.0 | 0.0 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.7 | 0.0 | 0.0 | 0.0 |
-0.0 | -0.0 | 0.0 | 21.2 | -0.0 | 0.0 |
0.0 | 0.0 | 0.0 | -0.0 | 21.2 | -0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 10.9 |
Shear Modulus GV160 GPa |
Bulk Modulus KV251 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR169 GPa |
Shear Modulus GVRH117 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy6.23 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv N |
Final Energy/Atom-8.9981 eV |
Corrected Energy-26.9944 eV
-26.9944 eV = -26.9944 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)