Final Magnetic Moment0.013 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-1.065 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.411 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 192.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 146.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 248.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 248.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 248.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 124.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 248.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 248.9 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 192.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VOF3 (mp-764398) | 0.3588 | 0.058 | 3 |
NbSeCl9 (mp-29968) | 0.5056 | 0.004 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.4945 | 0.014 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.4945 | 0.000 | 3 |
Hf(SeCl6)2 (mp-571313) | 0.5031 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.7121 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6467 | 0.000 | 4 |
TeMoCl7O (mp-617022) | 0.6555 | 0.015 | 4 |
SnSe2(Cl4O)2 (mp-560193) | 0.7093 | 0.000 | 4 |
BaCaMnF7 (mvc-10628) | 0.7099 | 0.041 | 4 |
MoCl5 (mp-29147) | 0.4849 | 0.019 | 2 |
TcCl4 (mp-27780) | 0.4642 | 0.000 | 2 |
HfI4 (mp-569059) | 0.4345 | 0.000 | 2 |
TcBr4 (mp-570480) | 0.4641 | 0.024 | 2 |
ZrI4 (mp-571235) | 0.4365 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Te Br |
Final Energy/Atom-3.7240 eV |
Corrected Energy-223.4384 eV
-223.4384 eV = -223.4384 eV (uncorrected energy)
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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)