Final Magnetic Moment0.030 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-3.049 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.556 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 |
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> | 268.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 174.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 268.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 174.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 149.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 149.8 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 174.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 268.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 268.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 149.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 89.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 268.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 268.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 149.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 268.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 149.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 89.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 174.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 268.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 268.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 174.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 268.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 268.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 89.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 268.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 89.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 268.4 |
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 |
---|---|---|---|
K3GdSi2O7 (mp-680437) | 0.1350 | 0.000 | 4 |
K3TbSi2O7 (mp-16594) | 0.1811 | 0.000 | 4 |
K3DySi2O7 (mp-16595) | 0.2055 | 0.000 | 4 |
K3HoSi2O7 (mp-16596) | 0.2248 | 0.000 | 4 |
K3YbSi2O7 (mp-16599) | 0.1206 | 0.000 | 4 |
MgZr3Tl10(MoO4)12 (mp-743697) | 0.6562 | 0.000 | 5 |
K5HfIn(MoO4)6 (mp-743680) | 0.6194 | 0.000 | 5 |
K10Zr3Cd(MoO4)12 (mp-699558) | 0.6325 | 0.002 | 5 |
Rb5ErHf(MoO4)6 (mp-566429) | 0.6572 | 0.000 | 5 |
Rb5HfFe(MoO4)6 (mp-647350) | 0.6996 | 0.038 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Nd_3 Si O |
Final Energy/Atom-6.7920 eV |
Corrected Energy-558.6325 eV
Uncorrected energy = -529.7785 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Corrected energy = -558.6325 eV
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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)