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 / Atom0.986 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.986 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB + Ge |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 214.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 107.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 303.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 265.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 303.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 232.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 152.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 214.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 265.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 241.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 241.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 114.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 232.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 268.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 187.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 303.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 303.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 185.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 241.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 241.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 134.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 107.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 114.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 296.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 348.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 114.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 265.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 232.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 265.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 241.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 303.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 265.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 341.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 241.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 348.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 265.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3227 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2195 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3369 | 0.193 | 4 |
PPb3 (mp-984100) | 0.0631 | 0.259 | 2 |
TiSn3 (mp-972318) | 0.0973 | 0.295 | 2 |
Hf3Pt (mp-974049) | 0.0413 | 0.187 | 2 |
Tl3Os (mp-1005760) | 0.0466 | 0.972 | 2 |
ThPt3 (mp-865400) | 0.0797 | 0.000 | 2 |
K (mp-972981) | 0.2361 | 0.008 | 1 |
Tl (mp-972351) | 0.2331 | 0.000 | 1 |
Y (mp-1059189) | 0.2216 | 0.004 | 1 |
Eu (mp-1057315) | 0.2315 | 0.000 | 1 |
Pr (mp-1009594) | 0.2142 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d B |
Final Energy/Atom-4.1510 eV |
Corrected Energy-33.2084 eV
-33.2084 eV = -33.2084 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)