Final Magnetic Moment7.000 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-1.890 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + NiF2 + O2 |
Band Gap0.760 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 174.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 237.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 184.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 231.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 369.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 139.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 184.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 254.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 324.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 131.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 231.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 182.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 317.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 52.7 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 246.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 348.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 170.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 211.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 246.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 254.3 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 174.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 283.8 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 348.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 231.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 237.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 158.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 231.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 184.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 217.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 139.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 254.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 237.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 291.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 218.4 |
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 |
---|---|---|---|
Ni3OF5 (mp-763929) | 0.0683 | 0.071 | 3 |
Ni3OF5 (mp-774097) | 0.0557 | 0.069 | 3 |
Ni3OF5 (mp-853261) | 0.0651 | 0.070 | 3 |
Ni6OF11 (mp-853157) | 0.0648 | 0.036 | 3 |
Ni6OF11 (mp-849377) | 0.0682 | 0.035 | 3 |
Ta2CrNO5 (mp-782717) | 0.1527 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1615 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1567 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.1674 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.0907 | 0.065 | 4 |
FeO2 (mvc-12894) | 0.1619 | 0.405 | 2 |
VO2 (mp-19094) | 0.1567 | 0.000 | 2 |
CeSe2 (mp-1080268) | 0.1346 | 0.124 | 2 |
CeSe2 (mp-1080327) | 0.1486 | 0.124 | 2 |
CeSe2 (mp-1080630) | 0.1467 | 0.129 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O F |
Final Energy/Atom-4.3560 eV |
Corrected Energy-99.6474 eV
Uncorrected energy = -78.4074 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 10.0 atoms) = -4.6200 eV
Composition-based energy adjustment (-2.541 eV/atom x 6.0 atoms) = -15.2460 eV
Corrected energy = -99.6474 eV
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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)