Final Magnetic Moment0.007 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.134 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. |
Density8.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbNi + 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%)
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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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 174.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 213.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 205.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 284.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 205.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 287.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 174.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 328.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 328.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 232.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 174.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 290.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 205.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 205.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 232.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 328.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 58.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 71.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 284.3 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 284.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 287.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 71.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 232.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 174.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 82.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 246.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 232.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 71.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 164.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 213.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 290.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 205.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 328.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 174.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 205.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 232.1 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 213.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 58.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 82.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 14 | 14 | 0 | 0 | 0 |
14 | 117 | 14 | 0 | 0 | 0 |
14 | 14 | 117 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 8.8 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 14.4 | 0 |
0 | 0 | 0 | 0 | 0 | 14.4 |
Shear Modulus GV62 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.05 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeBiOs2 (mp-631507) | 0.0000 | 1.050 | 3 |
HfSi2Br (mp-631455) | 0.0000 | 1.343 | 3 |
SrLaZr2 (mp-631340) | 0.0000 | 0.605 | 3 |
GaTc2W (mp-865746) | 0.0000 | 0.000 | 3 |
MnFe2Si (mp-1001159) | 0.0000 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.212 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
NaYb3 (mp-980189) | 0.0000 | 0.083 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Ga (mp-998988) | 0.0000 | 0.129 | 2 |
Rb3Al (mp-975052) | 0.0000 | 0.365 | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ni_pv |
Final Energy/Atom-8.9882 eV |
Corrected Energy-35.9529 eV
-35.9529 eV = -35.9529 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)