Final Magnetic Moment3.751 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 / Atom0.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.980 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. |
Density1.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + Zr |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 246.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 123.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 150.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 150.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 123.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 246.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 150.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 261.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 246.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 246.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 123.2 |
Si (mp-149) | <1 1 1> | <1 1 1> | 150.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 261.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 123.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 261.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 261.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 261.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 123.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 246.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 246.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 174.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 123.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 261.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 246.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 261.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-4 | 2 | 2 | 0 | 0 | 0 |
2 | -4 | 2 | 0 | 0 | 0 |
2 | 2 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
523.8 | 699.9 | 699.9 | 0 | 0 | 0 |
699.9 | 523.8 | 699.9 | 0 | 0 | 0 |
699.9 | 699.9 | 523.8 | 0 | 0 | 0 |
0 | 0 | 0 | 289.9 | 0 | 0 |
0 | 0 | 0 | 0 | 289.9 | 0 |
0 | 0 | 0 | 0 | 0 | 289.9 |
Shear Modulus GV1 GPa |
Bulk Modulus KV0 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH0 GPa |
Elastic Anisotropy-4.85 |
Poisson's Ratio-0.95 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2TlPb (mp-975609) | 0.0000 | 0.000 | 3 |
PaNi2Ge (mp-1006056) | 0.0000 | 0.019 | 3 |
NaLaHg2 (mp-865099) | 0.0000 | 0.000 | 3 |
NaSr2In (mp-865124) | 0.0000 | 0.017 | 3 |
Tm2MnOs (mp-865451) | 0.0000 | 0.000 | 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 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Sb3Mo (mp-973203) | 0.0000 | 0.603 | 2 |
SiBi3 (mp-972837) | 0.0000 | 0.463 | 2 |
NaTm3 (mp-976863) | 0.0000 | 0.323 | 2 |
Tc3H (mp-972237) | 0.0000 | 0.676 | 2 |
PrW3 (mp-975787) | 0.0000 | 0.765 | 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: K_sv Zr_sv |
Final Energy/Atom-1.9896 eV |
Corrected Energy-7.9586 eV
-7.9586 eV = -7.9586 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)