Final Magnetic Moment0.003 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-0.212 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. |
Density6.80 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 304.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 43.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 87.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 304.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 293.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 226.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 130.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 130.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 217.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 226.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 347.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 293.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 228.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 311.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 226.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 304.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 226.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 43.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 217.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 130.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 130.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 217.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 304.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 304.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 150.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 62.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 347.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 249.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 226.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 43.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 217.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 187.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 347.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 260.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 304.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 0> | 226.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 187.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 130.5 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ga_d |
Final Energy/Atom-6.5422 eV |
Corrected Energy-143.9286 eV
-143.9286 eV = -143.9286 eV (uncorrected energy)
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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)