Final Magnetic Moment3.000 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-2.089 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.002 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/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 138.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 196.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 138.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 172.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 138.6 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 122.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 122.6 |
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 |
---|---|---|---|
Na3AlSe3 (mp-9682) | 0.5984 | 0.000 | 3 |
Gd2Br3N (mp-505435) | 0.5934 | 0.000 | 3 |
Na3GaS3 (mp-18165) | 0.5926 | 0.000 | 3 |
Pr3CCl5 (mp-571490) | 0.0757 | 0.000 | 3 |
Na3FeS3 (mp-608662) | 0.5327 | 0.012 | 3 |
CsGdSiS4 (mp-630711) | 0.6566 | 0.000 | 4 |
CsSmGeS4 (mp-556979) | 0.6324 | 0.000 | 4 |
RbSmGeSe4 (mp-567873) | 0.6280 | 0.000 | 4 |
CsCeSiSe4 (mp-573969) | 0.6438 | 0.000 | 4 |
CsErSiS4 (mp-16972) | 0.6437 | 0.000 | 4 |
Mg3Si4 (mp-1075152) | 0.7349 | 0.198 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce C Cl |
Final Energy/Atom-5.7884 eV |
Corrected Energy-208.3836 eV
-208.3836 eV = -208.3836 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)