Final Magnetic Moment0.028 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-3.362 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaAl11O17 |
Band Gap4.372 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> | 332.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 332.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 304.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 263.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 221.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 332.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 304.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 359.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 332.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 110.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 193.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 304.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 131.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 83.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 257.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 128.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 110.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 359.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 128.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 359.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 359.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 359.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 128.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 221.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 221.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 263.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 332.1 |
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.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al O |
Final Energy/Atom-7.3171 eV |
Corrected Energy-448.2719 eV
-448.2719 eV = -424.3941 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction)
|
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)