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 / Atom-0.244 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density8.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnNi |
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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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | -0.128 | 150.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | -0.105 | 58.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | -0.074 | 166.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | -0.062 | 150.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | -0.060 | 125.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.060 | 125.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | -0.059 | 200.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | -0.056 | 150.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | -0.054 | 283.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.030 | 175.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.025 | 133.6 |
C (mp-48) | <1 0 1> | <1 0 0> | -0.016 | 100.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | -0.001 | 267.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.000 | 66.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.000 | 94.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.001 | 16.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 23.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.004 | 101.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.004 | 175.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.005 | 70.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.005 | 242.1 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.006 | 150.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.006 | 233.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.008 | 94.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.008 | 57.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.010 | 94.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.011 | 57.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.013 | 267.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.015 | 83.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.015 | 33.4 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.017 | 259.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.018 | 47.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.019 | 57.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.020 | 200.3 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.022 | 129.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.032 | 47.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.037 | 200.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.037 | 108.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.039 | 175.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.039 | 236.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.043 | 150.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.044 | 70.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.050 | 292.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.050 | 175.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.050 | 33.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.051 | 133.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.053 | 259.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.057 | 133.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.057 | 129.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.061 | 47.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 103 | 103 | 0 | 0 | 0 |
103 | 78 | 103 | 0 | 0 | 0 |
103 | 103 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 109 | 0 | 0 |
0 | 0 | 0 | 0 | 109 | 0 |
0 | 0 | 0 | 0 | 0 | 109 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-26.4 | 14.9 | 14.9 | 0 | 0 | 0 |
14.9 | -26.4 | 14.9 | 0 | 0 | 0 |
14.9 | 14.9 | -26.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 9.2 |
Shear Modulus GV60 GPa |
Bulk Modulus KV95 GPa |
Shear Modulus GR-36 GPa |
Bulk Modulus KR95 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy-13.29 |
Poisson's Ratio0.44 |
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: Zn Ni_pv |
Final Energy/Atom-3.7635 eV |
Corrected Energy-7.5269 eV
-7.5269 eV = -7.5269 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)