Final Magnetic Moment0.031 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-1.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrCl2 |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 151.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 118.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 151.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 118.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 118.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 237.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 237.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 237.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 118.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiSCl (mp-23318) | 0.6511 | 0.000 | 3 |
BiSBr (mp-23324) | 0.6820 | 0.000 | 3 |
Ta3In2Cl9 (mp-662572) | 0.6950 | 0.000 | 3 |
SbSBr (mp-22971) | 0.6695 | 0.000 | 3 |
SbSI (mp-1095595) | 0.6486 | 0.003 | 3 |
BaSb3 (mp-6950) | 0.7174 | 0.000 | 2 |
Ta2Cl5 (mp-23274) | 0.6875 | 0.000 | 2 |
ZrBr2 (mp-28495) | 0.4589 | 0.041 | 2 |
Ta2Br5 (mp-680077) | 0.7358 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cl |
Final Energy/Atom-5.6487 eV |
Corrected Energy-101.6773 eV
-101.6773 eV = -101.6773 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)