Final Magnetic Moment1.000 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-1.074 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 |
Band Gap0.000 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 MauguinImma [74] |
Hall-I 2b 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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 220.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 220.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 147.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 259.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 231.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 162.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 231.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 264.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 169.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 220.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 57.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 292.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 231.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 56.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 324.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 231.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 231.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 56.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 294.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 330.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 185.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 357.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 278.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 139.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 227.4 |
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 |
---|---|---|---|
MgMn2O4 (mp-1097894) | 0.2154 | 0.072 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.1956 | 0.092 | 3 |
Zn(NiS2)2 (mvc-16786) | 0.2277 | 0.197 | 3 |
LiCr2O4 (mvc-16816) | 0.1929 | 0.237 | 3 |
MgMn2O4 (mp-1002568) | 0.2140 | 0.072 | 3 |
LiTiFeO4 (mp-762701) | 0.1314 | 0.097 | 4 |
Li2FeCo3O8 (mp-763922) | 0.1418 | 0.096 | 4 |
LiCoNiO4 (mp-763751) | 0.1205 | 0.057 | 4 |
LiFeNiO4 (mp-762795) | 0.1163 | 0.085 | 4 |
Li2MnFe3O8 (mp-768068) | 0.1337 | 0.090 | 4 |
Ni3O4 (mp-714961) | 0.2617 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3828 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.3657 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.2293 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.3494 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.8060 eV |
Corrected Energy-81.5580 eV
-81.5580 eV = -67.2836 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)