Final Magnetic Moment65.076 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.043 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density7.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe + Nd |
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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 270.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 129.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 232.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 270.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 270.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 129.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 116.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 258.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 180.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 270.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 270.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 250.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 202.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 258.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 270.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 250.0 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 154.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 129.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 270.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 129.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 232.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 232.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 258.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 250.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 270.6 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 258.4 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 129.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 250.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 250.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 258.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 129.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 270.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 270.6 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 129.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 270.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 258.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 166.7 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 258.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 258.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 258.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 250.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 270.6 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 270.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 129.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 202.9 |
C (mp-48) | <0 0 1> | <1 0 1> | 258.4 |
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 |
---|---|---|---|
Y(Mn2Fe)4 (mp-982188) | 0.5537 | 0.019 | 3 |
Er(SiNi5)2 (mp-21548) | 0.6235 | 0.000 | 3 |
Dy(SiNi5)2 (mp-542389) | 0.6298 | 0.000 | 3 |
Ho(SiNi5)2 (mp-542390) | 0.6307 | 0.000 | 3 |
Tm(SiNi5)2 (mp-542391) | 0.6222 | 0.000 | 3 |
Pr2Fe17 (mp-880) | 0.4999 | 0.055 | 2 |
Nd2Co17 (mp-356) | 0.4673 | 0.000 | 2 |
Nd2Fe17 (mp-1510) | 0.5117 | 0.323 | 2 |
Y3Fe29 (mp-13412) | 0.1151 | 0.021 | 2 |
Th2Co17 (mp-16932) | 0.4769 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Fe_pv |
Final Energy/Atom-8.0799 eV |
Corrected Energy-258.5556 eV
-258.5556 eV = -258.5556 eV (uncorrected energy)
|
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)