Final Magnetic Moment0.124 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 / Atom-0.154 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density9.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbRu |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | -0.821 | 253.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | -0.791 | 91.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | -0.750 | 142.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.644 | 152.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | -0.516 | 71.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | -0.481 | 152.3 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | -0.480 | 152.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | -0.476 | 50.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | -0.404 | 152.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | -0.323 | 114.9 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | -0.321 | 229.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | -0.219 | 132.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | -0.212 | 223.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | -0.151 | 50.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | -0.149 | 229.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | -0.128 | 253.8 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | -0.127 | 101.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | -0.125 | 253.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | -0.090 | 152.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | -0.078 | 50.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | -0.057 | 229.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | -0.054 | 50.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | -0.018 | 213.2 |
C (mp-48) | <1 1 1> | <1 0 0> | -0.017 | 274.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | -0.011 | 215.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | -0.009 | 274.2 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | -0.007 | 162.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | -0.007 | 213.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | -0.006 | 229.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | -0.001 | 287.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 81.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 132.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.001 | 228.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.002 | 43.1 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.002 | 52.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.004 | 132.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.004 | 70.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.005 | 228.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.014 | 152.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.016 | 258.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.018 | 81.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.018 | 253.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.018 | 182.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.025 | 152.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.025 | 211.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.026 | 335.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.027 | 43.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.028 | 71.1 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.028 | 52.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.028 | 192.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 225 | 225 | 0 | 0 | 0 |
225 | 89 | 225 | 0 | 0 | 0 |
225 | 225 | 89 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.3 | 3.1 | 3.1 | 0 | 0 | 0 |
3.1 | -4.3 | 3.1 | 0 | 0 | 0 |
3.1 | 3.1 | -4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.9 | 0 | 0 |
0 | 0 | 0 | 0 | 15.9 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV10 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR272 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH141 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy-4.81 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ru_pv |
Final Energy/Atom-9.8414 eV |
Corrected Energy-19.6828 eV
-19.6828 eV = -19.6828 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)