Final Magnetic Moment16.000 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-0.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density6.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + NiO |
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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 291.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 1> | 249.9 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 188.3 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 124.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 212.6 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 249.9 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 208.1 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 208.1 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 249.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 263.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 170.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 340.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 297.7 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 166.4 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 150.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 134.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 201.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 201.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 335.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 157.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 249.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 208.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 170.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 208.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 297.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.6 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 188.3 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 166.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 114.5 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 150.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 212.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 262.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 302.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 255.1 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 0> | 166.4 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 1> | 349.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 170.1 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 150.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 210.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 143.7 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 166.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 157.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 143.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 262.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.2 |
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 |
---|---|---|---|
Ca28(Yb5S16)3 (mp-685526) | 0.2082 | 0.147 | 3 |
Li4Cr5O10 (mp-763579) | 0.2136 | 0.035 | 3 |
Li3Ti4O8 (mp-752879) | 0.2201 | 0.045 | 3 |
Sc(TiN)9 (mp-37808) | 0.1572 | 0.000 | 3 |
Li3(FeO2)4 (mp-769726) | 0.2221 | 0.034 | 3 |
Li3Cr2(FeO4)2 (mp-780017) | 0.2380 | 1.106 | 4 |
Li3Ti3VO8 (mp-762821) | 0.2378 | 0.059 | 4 |
Li3Fe3NiO8 (mp-767980) | 0.2277 | 0.036 | 4 |
Li3VFe3O8 (mp-773273) | 0.2334 | 0.072 | 4 |
Li3Fe3CuO8 (mp-771398) | 0.2233 | 0.318 | 4 |
Fe11O12 (mp-705417) | 0.1802 | 0.050 | 2 |
Fe12O13 (mp-764326) | 0.2010 | 0.083 | 2 |
Fe13O14 (mp-705414) | 0.2035 | 0.072 | 2 |
Fe7O8 (mp-32939) | 0.2009 | 0.099 | 2 |
Fe10O11 (mp-705555) | 0.1963 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6020 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.8852 eV |
Corrected Energy-119.3173 eV
-119.3173 eV = -92.8184 eV (uncorrected energy) - 19.4760 eV (MP Advanced Correction) - 7.0229 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)