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 OrderingNM |
Formation Energy / Atom-1.152 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.321 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. |
Density1.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN |
Band Gap3.824 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> | <0 1 0> | 122.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 122.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 122.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 75.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 231.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 108.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 205.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 292.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 122.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 174.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 205.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 157.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 231.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 108.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 207.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 240.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 269.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 122.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 205.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 339.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 264.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 313.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 282.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 122.0 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 150.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 205.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 292.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 149.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 226.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 144.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 180.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 200.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 149.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 191.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 144.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 87.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 209.9 |
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 |
---|---|---|---|
AlP (mp-997569) | 0.2591 | 0.668 | 2 |
SnO (mp-545552) | 0.6367 | 0.071 | 2 |
PbO (mp-550714) | 0.7255 | 0.021 | 2 |
C3N (mp-1014324) | 0.3655 | 0.509 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-8.4677 eV |
Corrected Energy-67.7412 eV
-67.7412 eV = -67.7412 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)