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-1.870 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.220 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + Li2O + LiF |
Band Gap2.678 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 MauguinPnnm [58] |
Hall-P 2 2n |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 103.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 139.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 309.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 244.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 231.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 278.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 241.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 185.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 309.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 344.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 154.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 261.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 324.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 241.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 309.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 137.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 261.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 185.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 231.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 154.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 216.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 344.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 309.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 265.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 137.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 261.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 231.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 309.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 261.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 139.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 340.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 278.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 231.6 |
C (mp-66) | <1 1 1> | <1 0 1> | 87.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 275.5 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 139.0 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 277.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 309.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 1> | 139.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 1 1> | 139.0 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 137.7 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 275.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 154.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 340.8 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 185.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 309.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 241.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 163.2 |
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 |
---|---|---|---|
Li2CuF4 (mp-753171) | 0.5443 | 0.015 | 3 |
Li7(CuO2)6 (mp-758382) | 0.5720 | 0.021 | 3 |
CaFeO2 (mvc-2941) | 0.5720 | 0.345 | 3 |
Li3FeF5 (mp-776683) | 0.4450 | 0.280 | 3 |
CaCoO2 (mvc-13795) | 0.5673 | 0.274 | 3 |
Li3MnO2F (mp-767306) | 0.3831 | 0.094 | 4 |
Li3CoO2F (mp-763914) | 0.4663 | 0.070 | 4 |
Li4Co(OF)2 (mp-853163) | 0.5501 | 0.098 | 4 |
Li3FeOF4 (mp-773439) | 0.4625 | 0.060 | 4 |
Li3FeO2F (mp-764597) | 0.2057 | 0.063 | 4 |
Sr4N3 (mp-685023) | 0.5062 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.7384 | 0.191 | 2 |
Fe3O4 (mp-705416) | 0.7312 | 0.146 | 2 |
Ti9O10 (mp-32813) | 0.7397 | 0.196 | 2 |
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-4.6210 eV |
Corrected Energy-143.6611 eV
-143.6611 eV = -129.3868 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)