Final Magnetic Moment0.212 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density8.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbFe + Nb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 202.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 229.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 162.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 172.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 243.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 283.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 172.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 229.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 281.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 202.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 286.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 229.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 202.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 162.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 202.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 172.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 324.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 283.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 202.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 229.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 324.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 172.1 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 210.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 324.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 202.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 172.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 324.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 162.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 324.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 281.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 210.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 40.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 57.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 70.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 283.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 202.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
291 | 114 | 114 | 0 | 0 | 0 |
114 | 291 | 114 | 0 | 0 | 0 |
114 | 114 | 291 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 4.4 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 25.8 | 0 | 0 |
0 | 0 | 0 | 0 | 25.8 | 0 |
0 | 0 | 0 | 0 | 0 | 25.8 |
Shear Modulus GV59 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbTmRh2 (mp-978908) | 0.0000 | 0.000 | 3 |
SmErMg2 (mp-978513) | 0.0000 | 0.000 | 3 |
ZrSnPd2 (mp-977568) | 0.0000 | 0.018 | 3 |
NdBiAu2 (mp-977565) | 0.0000 | 0.051 | 3 |
NdCdPd2 (mp-977557) | 0.0000 | 0.024 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
Yb3In (mp-980052) | 0.0000 | 0.072 | 2 |
HoTa3 (mp-973969) | 0.0000 | 0.380 | 2 |
LaAu3 (mp-976113) | 0.0000 | 0.038 | 2 |
Na3N (mp-999495) | 0.0000 | 0.499 | 2 |
NbFe3 (mp-999389) | 0.0000 | 0.047 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Fe_pv |
Final Energy/Atom-9.6627 eV |
Corrected Energy-38.6510 eV
-38.6510 eV = -38.6510 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)