Final Magnetic Moment0.055 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-1.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density7.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdTe + Nd2Te3 |
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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 257.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 273.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 128.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 257.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 273.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 257.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 157.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 91.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 157.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 273.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 257.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 128.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 257.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 182.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 182.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 273.3 |
Si (mp-149) | <1 1 1> | <1 1 1> | 157.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 182.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 257.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 257.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 128.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 157.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 128.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 257.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 128.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 273.3 |
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 |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0712 | 0.027 | 3 |
Ce3AsS3 (mp-675514) | 0.0589 | 0.024 | 3 |
Nd2SmS4 (mp-38901) | 0.0997 | 0.039 | 3 |
Ca(Ce2Se3)4 (mp-38870) | 0.0833 | 0.004 | 3 |
Ce2SmS4 (mp-37045) | 0.0825 | 0.025 | 3 |
Pr3Se4 (mp-722) | 0.0097 | 0.020 | 2 |
La3S4 (mp-567) | 0.0039 | 0.023 | 2 |
Pr3S4 (mp-1449) | 0.0138 | 0.033 | 2 |
Yb4Sb3 (mp-1295) | 0.0098 | 0.000 | 2 |
Ce4Bi3 (mp-23252) | 0.0085 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Te |
Final Energy/Atom-5.2648 eV |
Corrected Energy-73.7078 eV
-73.7078 eV = -73.7078 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)