Final Magnetic Moment10.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.666 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + O2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 0> | 229.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 229.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 298.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 199.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 200.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 257.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 315.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 343.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 149.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 199.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 114.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 116.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 160.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 229.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 143.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 275.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 229.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 286.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 174.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 154.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 229.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 137.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 137.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 229.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 248.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 248.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 114.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 114.6 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 199.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 229.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 290.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 257.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 199.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 99.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 137.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 229.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 348.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 248.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 229.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 315.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.1 |
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+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.6536 eV |
Corrected Energy-130.9859 eV
-130.9859 eV = -102.3801 eV (uncorrected energy) - 19.4760 eV (MP Advanced Correction) - 9.1298 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)