Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.597 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + LiF |
Band Gap1.922 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Groupmmm |
Crystal Systemtetragonal |
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> | <1 0 0> | 363.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 193.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 121.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 135.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 160.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 48.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 266.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 217.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 127.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 160.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 313.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 230.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 205.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 48.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 93.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 70.5 |
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 |
---|---|---|---|
V5N4O (mp-691129) | 0.0948 | 0.674 | 3 |
Mg9CuO10 (mp-753285) | 0.1013 | 0.036 | 3 |
V2CN (mp-676416) | 0.0865 | 0.125 | 3 |
LiDyS2 (mp-33667) | 0.1024 | 0.008 | 3 |
Ta2CN (mp-37179) | 0.0931 | 0.128 | 3 |
LiNiOF (mp-765410) | 0.0727 | 0.046 | 4 |
Li5NiOF5 (mp-765856) | 0.0299 | 0.031 | 4 |
Li2NiOF2 (mp-765789) | 0.0760 | 0.038 | 4 |
LiNi2O2F (mp-765536) | 0.1049 | 0.052 | 4 |
Li6NiOF6 (mp-765531) | 0.0956 | 0.027 | 4 |
CoO (mp-19079) | 0.2091 | 0.037 | 2 |
KN (mp-1064647) | 0.1972 | 1.464 | 2 |
KC (mp-1064814) | 0.2039 | 2.884 | 2 |
SrN (mp-1078609) | 0.1922 | 0.438 | 2 |
CsI (mp-1078801) | 0.1902 | 0.003 | 2 |
Hg (mp-982872) | 0.2562 | 0.020 | 1 |
Se (mp-7755) | 0.2631 | 0.181 | 1 |
Te (mp-10654) | 0.2157 | 0.047 | 1 |
Te (mp-105) | 0.2701 | 0.047 | 1 |
P (mp-53) | 0.2762 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O F |
Final Energy/Atom-4.8286 eV |
Corrected Energy-172.9696 eV
Uncorrected energy = -154.5136 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -172.9696 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)