Final Magnetic Moment5.999 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-1.841 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + LiF |
Band Gap2.224 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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> | <0 0 1> | 357.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 340.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 244.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 174.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 183.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 253.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 310.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 244.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 139.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 165.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 305.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 200.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 279.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 165.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 253.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 340.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 218.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 322.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 174.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 305.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 165.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 96.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 305.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 270.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.5 |
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 |
---|---|---|---|
CaEu2O3 (mp-756244) | 0.0945 | 0.030 | 3 |
LiTlO2 (mp-8179) | 0.0760 | 0.035 | 3 |
LiCo15O16 (mp-766743) | 0.0867 | 0.545 | 3 |
Y4AsSe3 (mp-38494) | 0.0756 | 0.000 | 3 |
MnNi3O4 (mp-763867) | 0.0956 | 0.064 | 3 |
Li4Ni3O3F4 (mp-765870) | 0.0504 | 0.040 | 4 |
Li3Ni2O2F3 (mp-765785) | 0.0615 | 0.034 | 4 |
Li3Ni4O4F3 (mp-765443) | 0.0681 | 0.046 | 4 |
Li5Ni2O2F5 (mp-765310) | 0.0448 | 0.025 | 4 |
Mg14MnCrO16 (mp-1036101) | 0.0774 | 0.243 | 4 |
KC (mp-1064300) | 0.1612 | 2.337 | 2 |
KN (mp-1064647) | 0.1729 | 1.464 | 2 |
KC (mp-1064814) | 0.1415 | 2.337 | 2 |
CsI (mp-1078801) | 0.1652 | 0.003 | 2 |
MnO (mp-714882) | 0.1717 | 0.000 | 2 |
Hg (mp-982872) | 0.2129 | 0.020 | 1 |
Se (mp-7755) | 0.2029 | 0.181 | 1 |
K (mp-998881) | 0.2153 | 0.120 | 1 |
Te (mp-10654) | 0.2039 | 0.047 | 1 |
P (mp-53) | 0.2085 | 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-4.8652 eV |
Corrected Energy-57.2505 eV
-57.2505 eV = -48.6516 eV (uncorrected energy) - 6.4920 eV (MP Advanced Correction) - 2.1069 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)