Final Magnetic Moment2.000 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-0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.578 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + O2 |
Band Gap0.037 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 1> | <0 0 1> | 236.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 118.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 43.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 161.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 133.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 67.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 215.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 89.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 168.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 133.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 236.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 202.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 86.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 280.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 118.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 43.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 255.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 95.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 111.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 269.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 172.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 43.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 86.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 242.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 43.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 155.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 95.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 111.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 67.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 95.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 111.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 290.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 269.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 168.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 67.5 |
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 |
---|---|---|---|
Cu2OF2 (mp-754084) | 0.6235 | 0.021 | 3 |
Cr2OF2 (mp-766796) | 0.6276 | 0.777 | 3 |
K2PdO2 (mp-540584) | 0.7377 | 0.000 | 3 |
Pt(S3N)2 (mp-1080096) | 0.6861 | 1.115 | 3 |
PtCl2 (mp-567484) | 0.5623 | 0.044 | 2 |
NiO2 (mp-715356) | 0.2454 | 0.578 | 2 |
PdCl2 (mp-1018888) | 0.5878 | 0.030 | 2 |
NiO2 (mp-634706) | 0.4528 | 0.764 | 2 |
NiO2 (mp-714876) | 0.2149 | 0.578 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.1534 eV |
Corrected Energy-16.0287 eV
-16.0287 eV = -12.4601 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 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)