Final Magnetic Moment3.873 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 / Atom0.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density8.24 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 277.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 288.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 235.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 235.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 313.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 313.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 277.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 156.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 221.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 55.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 221.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 221.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.1 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 235.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 96.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 277.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 313.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 235.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 235.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 288.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 313.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 96.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.0 |
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 |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
CaPt2 (mp-842) | 0.0000 | 0.000 | 2 |
LiPt2 (mp-30764) | 0.0000 | 0.050 | 2 |
LuAl2 (mp-1234) | 0.0000 | 0.000 | 2 |
YMn2 (mp-558) | 0.0000 | 0.162 | 2 |
PuZn2 (mp-30861) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Fe_pv |
Final Energy/Atom-7.1551 eV |
Corrected Energy-42.9309 eV
-42.9309 eV = -42.9309 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)