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 OrderingAFM |
Formation Energy / Atom-2.899 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti3NiO8 |
Band Gap2.133 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Groupmm2 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 230.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 325.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 99.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 260.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 274.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 274.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 325.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 325.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 366.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 325.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 195.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 287.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 287.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 208.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 213.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 213.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 299.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 325.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 274.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 325.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 366.3 |
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 |
---|---|---|---|
LiMn2O4 (mp-771583) | 0.1246 | 0.049 | 3 |
Li(FeO2)2 (mp-771571) | 0.2014 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2118 | 0.088 | 3 |
Mg(CuO2)2 (mvc-9578) | 0.2193 | 0.065 | 3 |
Li(NiO2)2 (mp-771429) | 0.1223 | 0.063 | 3 |
Li2Ti3VO8 (mp-771549) | 0.0911 | 0.042 | 4 |
Li2Mn3NiO8 (mp-772391) | 0.0937 | 0.047 | 4 |
Li2Ti3CoO8 (mp-775110) | 0.0756 | 0.061 | 4 |
Li2CrCo3O8 (mp-766712) | 0.1136 | 0.032 | 4 |
Li2Mn3CoO8 (mp-769908) | 0.1091 | 0.038 | 4 |
In3S4 (mp-556597) | 0.3629 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.3632 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3640 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3683 | 0.109 | 2 |
Cr3N4 (mp-1014358) | 0.3436 | 0.227 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.1945 | 0.897 | 5 |
Li4Mn3Fe2Co3O16 (mp-775386) | 0.1642 | 0.068 | 5 |
Li4Mn3Cr3(FeO8)2 (mp-761449) | 0.1723 | 0.570 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.1143 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1660 | 0.069 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6829 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6830 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6884 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6817 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6876 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv O |
Final Energy/Atom-7.5480 eV |
Corrected Energy-453.8149 eV
-453.8149 eV = -422.6856 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.6560 eV (MP Advanced 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)