Final Magnetic Moment0.002 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-2.198 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2SiO5 + NdClO + Nd3Si6N11 + Nd2O3 |
Band Gap3.168 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 189.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.6 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 154.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 108.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 154.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 189.4 |
C (mp-66) | <1 0 0> | <0 1 1> | 154.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 108.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 189.4 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 154.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 189.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 216.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 216.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 108.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 154.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 219.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 108.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 155.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 219.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 108.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 108.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 154.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 189.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 189.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 154.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 108.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 108.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 108.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 216.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 220.2 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 109.6 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 219.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 189.4 |
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 |
---|---|---|---|
Ca3Si2O7 (mp-3932) | 0.5360 | 0.009 | 3 |
Sr2VN3 (mp-17012) | 0.7378 | 0.000 | 3 |
Sn(PO3)3 (mp-26172) | 0.7403 | 0.088 | 3 |
LiSiBiO4 (mp-757219) | 0.7299 | 0.093 | 4 |
Li3Fe(PO4)2 (mp-761514) | 0.6011 | 0.093 | 4 |
KSbMoO5 (mp-566448) | 0.6279 | 0.004 | 4 |
Li7Ti2P7O24 (mp-757327) | 0.7205 | 0.100 | 4 |
Na2ZnSi3O8 (mp-6481) | 0.7297 | 0.000 | 4 |
Ce4Si4N7ClO3 (mp-677082) | 0.1421 | 0.022 | 5 |
Pr4Si4N7ClO3 (mp-699390) | 0.0813 | 0.000 | 5 |
KHoCoSi2O7 (mp-735519) | 0.6389 | 0.064 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Si N Cl O |
Final Energy/Atom-8.0075 eV |
Corrected Energy-617.0011 eV
-617.0011 eV = -608.5736 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)