Final Magnetic Moment1.979 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Ca2NiWO6 + CaWO4 + O2 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 154.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 51.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 209.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 59.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 125.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 83.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 335.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 335.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 293.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 167.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 167.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 125.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 209.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 309.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 206.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 167.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 335.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 295.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 293.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 258.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 293.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 295.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 167.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 293.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 156.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 213.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 251.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 298.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 265.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 132.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 206.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.8 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 258.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 125.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y2(NiO3)3 (mvc-12303) | 0.4012 | 0.186 | 3 |
Y2V3O9 (mvc-14376) | 0.3790 | 0.094 | 3 |
Y2Cr3O9 (mvc-15234) | 0.3954 | 0.117 | 3 |
Nd9Ti10O30 (mp-532477) | 0.3491 | 0.023 | 3 |
Y2Mn3O9 (mvc-14400) | 0.3940 | 0.119 | 3 |
Ca3Co2(WO6)2 (mvc-13348) | 0.1971 | 0.069 | 4 |
Ca3Co2(TeO6)2 (mvc-12889) | 0.2473 | 0.091 | 4 |
Ca3Fe2(ReO6)2 (mvc-12765) | 0.1688 | 0.017 | 4 |
Ca3Fe2(MoO6)2 (mvc-12764) | 0.1464 | 0.069 | 4 |
Ca3Mn2(IrO6)2 (mvc-14930) | 0.2272 | 0.026 | 4 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.3137 | 0.072 | 5 |
SrLiEuTeO6 (mp-676932) | 0.4910 | 0.021 | 5 |
NaCa9TaTi9O30 (mp-677027) | 0.4866 | 0.002 | 5 |
Na3Ca7Ta3Ti7O30 (mp-694044) | 0.4913 | 0.010 | 5 |
Na3Ca2Ta3Ti2O15 (mp-677743) | 0.4805 | 0.009 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv W_pv O |
Final Energy/Atom-6.4968 eV |
Corrected Energy-144.8965 eV
-144.8965 eV = -123.4391 eV (uncorrected energy) - 13.0300 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
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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)