Final Magnetic Moment0.001 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-0.551 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. |
Density5.58 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.004 | 261.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.024 | 160.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.024 | 264.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.028 | 20.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.028 | 261.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.037 | 150.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.039 | 176.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.043 | 180.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.043 | 180.9 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.063 | 221.1 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.076 | 221.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.079 | 60.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.093 | 159.6 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.097 | 235.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.109 | 261.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.128 | 140.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.132 | 341.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.141 | 301.5 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.144 | 235.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.148 | 150.9 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.149 | 176.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.162 | 261.3 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.167 | 188.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.167 | 100.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.178 | 140.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.191 | 261.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.195 | 223.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.219 | 261.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.225 | 180.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.225 | 63.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.225 | 110.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.237 | 255.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.242 | 255.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.247 | 261.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.248 | 223.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.249 | 60.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.250 | 180.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.254 | 261.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.258 | 60.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.260 | 264.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.265 | 261.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.265 | 226.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.270 | 160.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.284 | 255.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.295 | 140.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.300 | 176.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.300 | 255.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.308 | 140.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.322 | 150.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.344 | 60.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
346 | 71 | 78 | 0 | 0 | 0 |
71 | 346 | 78 | 0 | 0 | 0 |
78 | 78 | 437 | 0 | 0 | 0 |
0 | 0 | 0 | 133 | 0 | 0 |
0 | 0 | 0 | 0 | 133 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.5 | -0.5 | 0.0 | -0.0 | 0.0 |
-0.5 | 3.1 | -0.5 | -0.0 | 0.0 | 0.0 |
-0.5 | -0.5 | 2.5 | 0.0 | -0.0 | -0.0 |
0.0 | 0.0 | -0.0 | 7.5 | 0.0 | 0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 7.5 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 7.3 |
Shear Modulus GV141 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR140 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH140 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.5023 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.6545 | 0.296 | 3 |
TaSi2 (mp-517) | 0.0052 | 0.000 | 2 |
VSi2 (mp-10711) | 0.1808 | 0.000 | 2 |
VSi2 (mp-11190) | 0.1808 | 0.000 | 2 |
TaSi2 (mp-11192) | 0.0064 | 0.000 | 2 |
NbSi2 (mp-2478) | 0.0020 | 0.000 | 2 |
Hg (mp-569289) | 0.5485 | 0.008 | 1 |
Sc (mp-601273) | 0.4601 | 0.128 | 1 |
Pr (mp-568938) | 0.5134 | 0.096 | 1 |
Pr (mp-1056311) | 0.4618 | 0.096 | 1 |
Sn (mp-55) | 0.4567 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Si |
Final Energy/Atom-7.5332 eV |
Corrected Energy-67.7990 eV
-67.7990 eV = -67.7990 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)