Final Magnetic Moment1.214 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.009 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. |
Density11.15 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 160.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 297.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 135.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 203.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 237.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 175.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 237.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 91.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 158.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 228.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 135.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 140.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 45.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 237.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 91.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 251.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 277.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 182.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 316.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 328.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 237.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 140.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 175.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 114.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 198.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 297.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 281.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 271.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 140.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 169.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 205.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 182.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 205.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 187.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 356.4 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 187.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4056 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2298 | 0.057 | 4 |
Pm3Sc (mp-976797) | 0.0482 | 0.042 | 2 |
Tb3Li (mp-972125) | 0.0566 | 0.184 | 2 |
Ho3Mg (mp-974322) | 0.0439 | 0.053 | 2 |
ReAg3 (mp-974525) | 0.0461 | 0.896 | 2 |
Sm3Sc (mp-978845) | 0.0418 | 0.039 | 2 |
Cr7Ni20Mo3 (mp-768654) | 0.3818 | 0.014 | 3 |
Cr8Ni50Mo17 (mp-766895) | 0.4021 | 0.027 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3837 | 0.000 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.3997 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3988 | 0.029 | 3 |
Os (mp-49) | 0.1703 | 0.000 | 1 |
Fe (mp-136) | 0.1730 | 0.097 | 1 |
Hf (mp-103) | 0.1780 | 0.000 | 1 |
Ru (mp-33) | 0.1708 | 0.000 | 1 |
Ti (mp-46) | 0.1804 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points80 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ru_pv |
Final Energy/Atom-9.2486 eV |
Corrected Energy-73.9886 eV
-73.9886 eV = -73.9886 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)