Final Magnetic Moment5.542 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 / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density9.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3Ni |
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 |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 157.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 157.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 308.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 284.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 160.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 21.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 262.0 |
C (mp-48) | <1 1 1> | <1 1 1> | 278.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 227.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 308.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 149.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 331.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 278.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 308.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 122.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 52.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 279.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 21.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 106.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 278.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 331.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 308.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 171.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 279.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 61.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 52.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 64.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 192.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.9 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 106.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 87.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 87.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 279.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
287 | 164 | 164 | 0 | 0 | 0 |
164 | 287 | 164 | 0 | 0 | 0 |
164 | 164 | 287 | 0 | 0 | 0 |
0 | 0 | 0 | 150 | 0 | 0 |
0 | 0 | 0 | 0 | 150 | 0 |
0 | 0 | 0 | 0 | 0 | 150 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.7 |
Shear Modulus GV115 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Zr3In (mp-20695) | 0.0000 | 0.000 | 2 |
Pu3Ge (mp-581934) | 0.0000 | 0.000 | 2 |
LaSn3 (mp-633) | 0.0000 | 0.000 | 2 |
Pd3N (mp-999292) | 0.0000 | 1.100 | 2 |
TiRu3 (mp-998959) | 0.0000 | 0.173 | 2 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Cs (mp-1055940) | 0.0000 | 0.041 | 1 |
Fe (mp-908025) | 0.0000 | 0.154 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Br (mp-998861) | 0.0000 | 0.666 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Ni_pv |
Final Energy/Atom-6.7753 eV |
Corrected Energy-27.1011 eV
-27.1011 eV = -27.1011 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)