Final Magnetic Moment3.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoWO4 + ZnO |
Band Gap2.394 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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <0 0 1> | <1 0 0> | 49.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 68.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 148.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 247.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 247.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.0 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 234.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 289.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 207.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 124.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 175.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 207.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 359.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 289.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 49.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 248.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 240.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 348.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 322.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 248.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 248.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 160.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 247.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 296.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 175.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 124.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 289.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 359.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 160.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 138.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 138.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 289.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 138.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 257.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 166.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 257.7 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 249.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 197.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 221.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.4 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 293.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 138.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.7 |
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 |
---|---|---|---|
Li3VF6 (mp-764965) | 0.2148 | 0.069 | 3 |
ZnCrO3 (mvc-4001) | 0.2628 | 0.139 | 3 |
Li3MnF6 (mp-764288) | 0.2373 | 0.182 | 3 |
MgSbO3 (mvc-15602) | 0.1897 | 0.159 | 3 |
Li3FeF6 (mp-777488) | 0.2446 | 0.203 | 3 |
Zn2MoWO6 (mvc-5052) | 0.2193 | 0.037 | 4 |
MnZn2WO6 (mvc-5040) | 0.1908 | 0.094 | 4 |
Zn2NiWO6 (mvc-5021) | 0.1383 | 0.084 | 4 |
TaZn2MoO6 (mvc-4385) | 0.2045 | 0.138 | 4 |
Zn2NiIrO6 (mvc-5861) | 0.2121 | 0.017 | 4 |
V3O5 (mp-714914) | 0.5199 | 0.004 | 2 |
V3O5 (mp-714911) | 0.5153 | 0.003 | 2 |
V3O5 (mp-542441) | 0.4694 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.5056 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.5051 | 0.007 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.3772 | 0.050 | 5 |
Li4FeSb(TeO6)2 (mp-780741) | 0.4042 | 3.378 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.3879 | 0.048 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.4086 | 0.036 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.4165 | 3.405 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Zn Co W_pv O |
Final Energy/Atom-5.9925 eV |
Corrected Energy-140.2465 eV
Uncorrected energy = -119.8505 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -140.2465 eV
|
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)