Final Magnetic Moment0.007 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 / Atom0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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 ToNaMg149 + Na |
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) | <1 0 1> | <1 1 0> | 307.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 184.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 319.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 264.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 207.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 307.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 155.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 213.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 151.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 106.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 248.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 71.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 264.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 106.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 177.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 177.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 106.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 216.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 259.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 264.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 142.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 259.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 246.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 184.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 216.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 284.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 248.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 155.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 264.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 288.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 340.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 189.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 113.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 151.2 |
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) | 0.2424 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1050 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3324 | 0.193 | 4 |
LuOs3 (mp-973866) | 0.0259 | 0.551 | 2 |
ZnPb3 (mp-971901) | 0.0297 | 0.112 | 2 |
Ni3Sb (mp-976893) | 0.0211 | 0.016 | 2 |
TiCo3 (mp-1079863) | 0.0211 | 0.047 | 2 |
MgAl3 (mp-1039119) | 0.0209 | 0.034 | 2 |
Pr (mp-1059256) | 0.1181 | 0.029 | 1 |
Be (mp-87) | 0.1214 | 0.000 | 1 |
Fe (mp-136) | 0.1204 | 0.097 | 1 |
Ca (mp-1064227) | 0.1123 | 0.001 | 1 |
Sc (mp-1057622) | 0.1207 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mg_pv |
Final Energy/Atom-1.4312 eV |
Corrected Energy-11.4493 eV
-11.4493 eV = -11.4493 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)