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 OrderingNon-magnetic |
Formation Energy / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb |
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 |
sign indicates spin ↑ ↓
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 287.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 289.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 124.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 225.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 300.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 300.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 234.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 220.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 206.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 281.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 154.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 286.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 143.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 328.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 289.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 328.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 124.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 206.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 300.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 248.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 225.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 286.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 206.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 206.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 289.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 187.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 234.5 |
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) | 0.4138 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4448 | 0.057 | 4 |
Pr3I (mp-975592) | 0.0262 | 0.342 | 2 |
BaSr3 (mp-984699) | 0.0309 | 0.010 | 2 |
MgAg3 (mp-864934) | 0.0288 | 0.000 | 2 |
SnPb (mp-972692) | 0.0278 | 0.043 | 2 |
Li2Mg (mp-976885) | 0.0258 | 0.008 | 2 |
LiCa6Ge (mp-12609) | 0.2535 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.4312 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.4139 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.2397 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2615 | 0.035 | 3 |
Ar (mp-568145) | 0.0308 | 0.001 | 1 |
Sb (mp-80) | 0.0203 | 0.277 | 1 |
Ba (mp-56) | 0.0256 | 0.019 | 1 |
Ag (mp-10597) | 0.0191 | 0.012 | 1 |
Cu (mp-989782) | 0.0252 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv |
Final Energy/Atom-0.9642 eV |
Corrected Energy-1.9283 eV
-1.9283 eV = -1.9283 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)