Final Magnetic Moment0.385 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.336 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 106.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 106.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 197.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 197.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 106.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 106.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 106.0 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 106.0 |
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 |
---|---|---|---|
Ca4Hg9 (mp-12541) | 0.6356 | 0.028 | 2 |
Mg5Tl2 (mp-570849) | 0.6556 | 0.010 | 2 |
Zn53Ni16 (mp-581951) | 0.5554 | 0.000 | 2 |
Cd85Pd27 (mp-647220) | 0.5401 | 0.000 | 2 |
Al8Cr5 (mp-19954) | 0.6608 | 0.073 | 2 |
Pr6Fe13Pb (mp-582984) | 0.5559 | 0.010 | 3 |
Nd6Fe13Sb (mp-568431) | 0.5254 | 0.002 | 3 |
Gd6Ta4Al43 (mp-680956) | 0.2458 | 0.035 | 3 |
Nd6Fe13Sn (mp-21834) | 0.5512 | 0.000 | 3 |
Pr6Fe13Ag (mp-3868) | 0.5417 | 0.016 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ti_pv Al |
Final Energy/Atom-4.4932 eV |
Corrected Energy-476.2838 eV
-476.2838 eV = -476.2838 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)