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 OrderingNM |
Formation Energy / Atom-0.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.126 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + O2 |
Band Gap1.587 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | -0.728 | 205.2 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | -0.613 | 210.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | -0.610 | 287.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | -0.581 | 210.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | -0.565 | 161.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | -0.325 | 323.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | -0.308 | 323.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | -0.294 | 161.9 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | -0.212 | 81.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | -0.198 | 210.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | -0.184 | 123.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | -0.180 | 202.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | -0.179 | 210.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | -0.151 | 210.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | -0.110 | 271.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | -0.110 | 135.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | -0.074 | 237.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | -0.062 | 183.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | -0.053 | 169.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | -0.051 | 283.4 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | -0.035 | 81.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | -0.032 | 237.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | -0.031 | 292.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | -0.029 | 251.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | -0.026 | 61.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | -0.020 | 278.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | -0.016 | 197.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | -0.015 | 183.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | -0.010 | 312.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | -0.007 | 101.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | -0.005 | 161.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | -0.004 | 210.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 88.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.000 | 210.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.001 | 88.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.001 | 183.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.005 | 88.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.006 | 305.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.009 | 271.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.012 | 280.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.012 | 210.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.013 | 217.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.018 | 210.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.024 | 210.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 0.027 | 224.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.028 | 299.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.029 | 183.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.029 | 333.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.029 | 217.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.029 | 283.4 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.4621 | 0.303 | 4 |
LiSmAlF6 (mp-8315) | 0.5949 | 0.248 | 4 |
SrLiNiF6 (mp-559663) | 0.6002 | 0.014 | 4 |
SrLiAlF6 (mp-6591) | 0.6174 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5836 | 0.082 | 4 |
CoO2 (mvc-12841) | 0.0598 | 0.008 | 2 |
NiO2 (mvc-11547) | 0.0253 | 0.126 | 2 |
CoO2 (mp-25476) | 0.0722 | 0.008 | 2 |
NiO2 (mp-715324) | 0.0985 | 0.130 | 2 |
CoO2 (mp-32686) | 0.0644 | 0.008 | 2 |
Mn15NiO32 (mp-853227) | 0.1133 | 0.047 | 3 |
Co3NiO8 (mp-765936) | 0.1207 | 0.038 | 3 |
Mn15CrO32 (mp-771190) | 0.1126 | 0.049 | 3 |
TiMn9O20 (mp-771265) | 0.1254 | 0.059 | 3 |
Mn3NiO8 (mp-778304) | 0.1235 | 0.086 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.6046 eV |
Corrected Energy-17.3825 eV
-17.3825 eV = -13.8139 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)