Final Magnetic Moment11.000 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-1.571 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 + LiFeO2 + Fe2NiO4 + Li2NiO3 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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> | <1 -1 -1> | 342.5 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 175.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 269.8 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 140.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 275.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.4 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 48.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 209.9 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 244.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.1 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 316.7 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 245.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 272.2 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 146.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 153.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 89.9 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 140.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 -1> | 97.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 210.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 209.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 48.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 149.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 209.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 240.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 359.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 172.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 30.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 227.8 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 195.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 273.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 151.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 48.9 |
Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 293.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 284.7 |
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 |
---|---|---|---|
Li3Mn2Cr2O8 (mp-851001) | 0.1861 | 0.052 | 4 |
Li3Mn2(NiO4)2 (mp-763752) | 0.1740 | 0.035 | 4 |
Li3Mn2(CoO4)2 (mp-778583) | 0.1590 | 0.076 | 4 |
Li3Co2(NiO4)2 (mp-779959) | 0.1965 | 0.015 | 4 |
Li3Mn2Cr2O8 (mp-780751) | 0.1810 | 0.054 | 4 |
Ni6Cl7 (mp-1022720) | 0.2352 | 0.358 | 2 |
V8C7 (mp-542730) | 0.2894 | 0.009 | 2 |
Ni6O7 (mp-767815) | 0.2383 | 0.043 | 2 |
Fe7O8 (mp-715333) | 0.2421 | 0.031 | 2 |
Fe8O9 (mp-705588) | 0.2689 | 0.063 | 2 |
Li3(NiO2)4 (mp-764850) | 0.2265 | 0.064 | 3 |
Li3(NiO2)4 (mp-850106) | 0.1411 | 0.011 | 3 |
Li3(CoO2)4 (mp-764781) | 0.2465 | 0.101 | 3 |
Li8V11O22 (mp-768084) | 0.2363 | 0.047 | 3 |
Li3(NiO2)4 (mp-769727) | 0.1987 | 0.007 | 3 |
Li6Mn3Cr2Fe3O16 (mp-868267) | 0.6090 | 0.076 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesNi: 6.2 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv O |
Final Energy/Atom-5.4563 eV |
Corrected Energy-97.2566 eV
-97.2566 eV = -81.8443 eV (uncorrected energy) - 9.7940 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)