Final Magnetic Moment33.046 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 / Atom-0.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbFeB + Fe2B + Fe |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 162.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 199.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 199.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 199.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 162.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 114.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 229.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 229.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 199.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 162.5 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 199.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 199.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 229.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 162.5 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 199.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 162.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 199.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 114.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 199.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 162.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 162.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 162.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 114.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 162.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 162.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 199.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 199.1 |
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 |
---|---|---|---|
Ce3(Ge3Pd10)2 (mp-672275) | 0.1931 | 0.018 | 3 |
U3(Si3Pd10)2 (mp-630265) | 0.1521 | 0.002 | 3 |
U2(Ni7B2)3 (mp-10130) | 0.2673 | 0.000 | 3 |
Mg3(Ni10B3)2 (mp-10117) | 0.2565 | 0.000 | 3 |
Er3(P3Pd10)2 (mp-570798) | 0.2687 | 0.000 | 3 |
Co23B6 (mp-639154) | 0.4913 | 0.018 | 2 |
Fe23B6 (mp-542758) | 0.3575 | 0.022 | 2 |
Mn23C6 (mp-542830) | 0.5644 | 0.000 | 2 |
Cr23C6 (mp-723) | 0.4302 | 0.000 | 2 |
Ni23B6 (mp-20962) | 0.4187 | 0.026 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Fe_pv B |
Final Energy/Atom-8.5287 eV |
Corrected Energy-247.3331 eV
-247.3331 eV = -247.3331 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)